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61379-86-0

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Basic Information
CAS No.: 61379-86-0
Name: 1-benzyl-4-(phenylamino)piperidine-4-carboxylic acid dihydrochloride
Molecular Structure:
Molecular Structure of 61379-86-0 (1-benzyl-4-(phenylamino)piperidine-4-carboxylic acid dihydrochloride)
Formula: C19H24Cl2N2O2
Molecular Weight: 383.318
Synonyms: 4-Piperidinecarboxylicacid, 4-(phenylamino)-1-(phenylmethyl)-, dihydrochloride (9CI);
EINECS: 262-744-4
Boiling Point: 495.6 °C at 760 mmHg
Flash Point: 253.5 °C
PSA: 52.57000
LogP: 4.83280
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Specification

The 4-Piperidinecarboxylicacid, 4-(phenylamino)-1-(phenylmethyl)-, hydrochloride (1:2), with the CAS registry number 61379-86-0, is also known as 1-Benzyl-4-(phenylamino)piperidine-4-carboxylic acid dihydrochloride. Its EINECS registry number is 262-744-4. This chemical's molecular formula is C19H24Cl2N2O2 and molecular weight is 383.31206. What's more, its IUPAC name is 4-Anilino-1-benzylpiperidine-4-carboxylic acid dihydrochloride.

Physical properties about 4-Piperidinecarboxylicacid, 4-(phenylamino)-1-(phenylmethyl)-, hydrochloride (1:2) are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.74; (8)ACD/KOC (pH 7.4): 2.3; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 32.78 Å2; (13)Flash Point: 253.5 °C; (14)Enthalpy of Vaporization: 80.37 kJ/mol; (15)Boiling Point: 495.6 °C at 760 mmHg; (16)Vapour Pressure: 1.22E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Cl.O=C(O)C3(Nc1ccccc1)CCN(Cc2ccccc2)CC3
(2) InChI: InChI=1/C19H22N2O2.2ClH/c22-18(23)19(20-17-9-5-2-6-10-17)11-13-21(14-12-19)15-16-7-3-1-4-8-16;;/h1-10,20H,11-15H2,(H,22,23);2*1H
(3) InChIKey: QNDVTIFLVWHAJR-UHFFFAOYAP