methyl 4-[(4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 392985
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1c(nc2c1nccc2)C1CCCCC1
• InChI: InChI=1S/C26H32N4O2/c1-32-26(31)21-11-9-19(10-12-21)18-29-16-13-22(14-17-29)30-24(20-6-3-2-4-7-20)28-23-8-5-15-27-25(23)30/h5,8-12,15,20,22H,2-4,6-7,13-14,16-18H2,1H3
• InChIKey: RKUUEVVCAVRCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{2-cyclohexylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[4-(2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7077454
• LogD (pH = 7.4): 3.4500268
• Log P: 4.624293
• 摩尔折射率: 125.3928 cm^3
• 极化性: 49.113678 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: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -5.96
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5