3-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine

• ChemBase ID: 779711
• Molecular Formular: C18H23ClN4
• Molecular Mass: 330.85502
• Monoisotopic Mass: 330.16112444
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)CC1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC1CCCNC1
• InChI: InChI=1S/C18H23ClN4/c19-15-5-3-14(4-6-15)18-21-16-7-9-23(12-17(16)22-18)11-13-2-1-8-20-10-13/h3-6,13,20H,1-2,7-12H2,(H,21,22)
• InChIKey: NMTAXCOGUSNQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}piperidine
• Synonyms: 2-(4-chlorophenyl)-5-(piperidin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.259481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9588021
• LogD (pH = 7.4): -0.48930585
• Log P: 2.26059
• Molar Refractivity: 105.1128 cm^3
• Polarizability: 37.362595 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.56
• LOG S: -2.79
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3