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145903-06-6

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Basic Information
CAS No.: 145903-06-6
Name: 4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
Molecular Structure:
Molecular Structure of 145903-06-6 (4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine)
Formula: C25H32N2O2S
Molecular Weight: 424.607
Synonyms: 1,4-Benzothiazepine, 2,3,4,5-tetrahydro-7-methoxy-4-[1-oxo-3-[4-(phenylmethyl)-1-piperidinyl]propyl]- (9CI);4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine;
Density: 1.153 g/cm3
Boiling Point: 615.133 °C at 760 mmHg
Flash Point: 325.821 °C
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Specification

The 4-[3-[1-(4-Benzyl)piperidinyl]propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine, with the CAS registry number 145903-06-6, is also known as 4-[3-(4-Benzylpiperidin-1-yl)propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine. This chemical's molecular formula is C25H32N2O2S and molecular weight is 424.60. What's more, its systematic name is 3-(4-Benzyl-1-piperidinyl)-1-(7-methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-1-propanone.

Physical properties of 4-[3-[1-(4-Benzyl)piperidinyl]propionyl]-7-methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine are: (1)ACD/LogP: 4.935; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 3.53; (5)ACD/BCF (pH 5.5): 4.29; (6)ACD/BCF (pH 7.4): 129.34; (7)ACD/KOC (pH 5.5): 14.92; (8)ACD/KOC (pH 7.4): 449.57; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 58.08 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 124.476 cm3; (15)Molar Volume: 368.142 cm3; (16)Polarizability: 49.346×10-24cm3; (17)Surface Tension: 47.1 dyne/cm; (18)Density: 1.153 g/cm3; (19)Flash Point: 325.821 °C; (20)Enthalpy of Vaporization: 91.263 kJ/mol; (21)Boiling Point: 615.133 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1Cc2c(SCC1)ccc(OC)c2)CCN4CCC(Cc3ccccc3)CC4
(2)Std. InChI: InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
(3)Std. InChIKey: KCWGETCFOVJEPI-UHFFFAOYSA-N