1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase编号: 724629
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)C1(CCCC1)c1ccc(cc1)OC)nccc2
• InChI: InChI=1S/C27H34N4O2/c1-3-7-24-29-23-8-6-17-28-25(23)31(24)21-13-18-30(19-14-21)26(32)27(15-4-5-16-27)20-9-11-22(33-2)12-10-20/h6,8-12,17,21H,3-5,7,13-16,18-19H2,1-2H3
• InChIKey: QPGSCLDOHKVOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-2-propyl-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.354924
• LogD (pH = 7.4): 4.3559074
• Log P: 4.35592
• 摩尔折射率: 128.7122 cm^3
• 极化性: 50.656807 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.21
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3