4-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 772484
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(C(=O)CCC(=O)N(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)C(=O)CCC(=O)N(C)C)nccc2
• InChI: InChI=1S/C26H33N5O3/c1-29(2)24(32)12-13-25(33)30-17-14-20(15-18-30)31-23(28-22-5-4-16-27-26(22)31)11-8-19-6-9-21(34-3)10-7-19/h4-7,9-10,16,20H,8,11-15,17-18H2,1-3H3
• InChIKey: HSGJZRTWGZLNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-(4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• 别名: 4-(4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-piperidinyl)-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.595236
• LogD (pH = 7.4): 1.5962317
• Log P: 1.5962443
• 摩尔折射率: 130.1189 cm^3
• 极化性: 50.67426 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -4.04
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7