4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(3,4-dimethoxybenzenesulfonyl)piperidine

• ChemBase编号: 761724
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: S(=O)(=O)(N1CCC(n2c(nc3c2nccc3)CC2CCCC2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C25H32N4O4S/c1-32-22-10-9-20(17-23(22)33-2)34(30,31)28-14-11-19(12-15-28)29-24(16-18-6-3-4-7-18)27-21-8-5-13-26-25(21)29/h5,8-10,13,17-19H,3-4,6-7,11-12,14-16H2,1-2H3
• InChIKey: NDOIMODJVIUXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(3,4-dimethoxybenzenesulfonyl)piperidine
• IUPAC传统名: 4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]-1-(3,4-dimethoxybenzenesulfonyl)piperidine
• 别名: 2-(cyclopentylmethyl)-3-{1-[(3,4-dimethoxyphenyl)sulfonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1605525
• LogD (pH = 7.4): 3.1614804
• Log P: 3.1614923
• 摩尔折射率: 129.6766 cm^3
• 极化性: 51.72292 Å^3
• 极化表面积: 86.55 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: 8
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.28
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4