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

• ChemBase ID: 451913
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)CC1CNCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)CC1CCCNC1
• InChI: InChI=1S/C19H26N4O/c1-24-16-6-4-15(5-7-16)19-21-17-8-10-23(13-18(17)22-19)12-14-3-2-9-20-11-14/h4-7,14,20H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: QZCNEQWGENAMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.252609
• Log P: 1.5019133
• Molar Refractivity: 106.7712 cm^3
• Polarizability: 38.02576 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.32971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7366855

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -2.56
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2