1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(piperidin-1-yl)propan-1-one

• ChemBase ID: 511608
• Molecular Formular: C20H25ClN4O
• Molecular Mass: 372.8917
• Monoisotopic Mass: 372.17168912
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CCN1CCCCC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H25ClN4O/c21-16-6-4-15(5-7-16)20-22-17-8-13-25(14-18(17)23-20)19(26)9-12-24-10-2-1-3-11-24/h4-7H,1-3,8-14H2,(H,22,23)
• InChIKey: QSOCFSOFOYPUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(piperidin-1-yl)propan-1-one
• Synonyms: 2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.738342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0492418
• LogD (pH = 7.4): 0.5814085
• Log P: 2.4434192
• Molar Refractivity: 114.7788 cm^3
• Polarizability: 40.799664 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.56
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4