1-[(4-chlorophenyl)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase ID: 585178
• Molecular Formular: C23H27ClN4
• Molecular Mass: 394.94028
• Monoisotopic Mass: 394.19242456
• SMILES: n1(nccc1)Cc1c(CNC2CN(Cc3ccc(Cl)cc3)CCC2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C23H27ClN4/c24-22-10-8-19(9-11-22)16-27-13-3-7-23(18-27)25-15-20-5-1-2-6-21(20)17-28-14-4-12-26-28/h1-2,4-6,8-12,14,23,25H,3,7,13,15-18H2
• InChIKey: AHKJSLCNHGUNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• Synonyms: 1-(4-chlorobenzyl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0280249
• LogD (pH = 7.4): 2.3810189
• Log P: 4.4966545
• Molar Refractivity: 127.4697 cm^3
• Polarizability: 45.170734 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.75
• LOG S: -4.01