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

• ChemBase编号: 485967
• 分子式: C31H36FN5
• 平均质量: 497.6494432
• 单一同位素质量: 497.2954744
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C1CCN(CC1)CCc1ccccc1)nccc2
• InChI: InChI=1S/C31H36FN5/c32-26-10-8-25(9-11-26)23-30-34-29-7-4-17-33-31(29)37(30)28-15-21-36(22-16-28)27-13-19-35(20-14-27)18-12-24-5-2-1-3-6-24/h1-11,17,27-28H,12-16,18-23H2
• InChIKey: CMPHNOFCCXLJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine
• 别名: 4-[2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1'-(2-phenylethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6158047
• LogD (pH = 7.4): 1.8234053
• Log P: 4.799823
• 摩尔折射率: 147.3097 cm^3
• 极化性: 57.24858 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -6.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7