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

• ChemBase编号: 511608
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(piperidin-1-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-5-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.738342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0492418
• LogD (pH = 7.4): 0.5814085
• Log P: 2.4434192
• 摩尔折射率: 114.7788 cm^3
• 极化性: 40.799664 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4