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415925-40-5

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Basic Information
CAS No.: 415925-40-5
Name: 1-(4-(4-((Pyridin-2-yl)methyl)piperazin-1-yl)phenyl)ethanone
Molecular Structure:
Molecular Structure of 415925-40-5 (1-(4-(4-((Pyridin-2-yl)methyl)piperazin-1-yl)phenyl)ethanone)
Formula: C18H21N3O
Molecular Weight: 295.384
Synonyms: Ethanone, 1-[4-[4-(2-pyridinylmethyl)-1-piperazinyl]phenyl]-;
Density: 1.154 g/cm3
Boiling Point: 466.6 °C at 760 mmHg
Flash Point: 236 °C
PSA: 36.44000
LogP: 2.60930
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Specification

The 1-(4-(4-((Pyridin-2-yl)methyl)piperazin-1-yl)phenyl)ethanone, with the CAS registry number 415925-40-5, is also known as Ethanone, 1-[4-[4-(2-pyridinylmethyl)-1-piperazinyl]phenyl]-. This chemical's molecular formula is C18H21N3O and molecular weight is 295.38. Its systematic name is called 1-{4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl}ethanone.

Physical properties of 1-(4-(4-((Pyridin-2-yl)methyl)piperazin-1-yl)phenyl)ethanone: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 5.69; (6)ACD/BCF (pH 7.4): 9.29; (7)ACD/KOC (pH 5.5): 104.93; (8)ACD/KOC (pH 7.4): 171.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 87.3 cm3; (14)Molar Volume: 255.8 cm3; (15)Surface Tension: 49.9 dyne/cm; (16)Density: 1.154 g/cm3; (17)Flash Point: 236 °C; (18)Enthalpy of Vaporization: 72.85 kJ/mol; (19)Boiling Point: 466.6 °C at 760 mmHg; (20)Vapour Pressure: 6.97E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c3ccc(N2CCN(Cc1ncccc1)CC2)cc3)C
(2)InChI: InChI=1/C18H21N3O/c1-15(22)16-5-7-18(8-6-16)21-12-10-20(11-13-21)14-17-4-2-3-9-19-17/h2-9H,10-14H2,1H3
(3)InChIKey: DWPPWLCWPIDJKH-UHFFFAOYAX