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

• ChemBase编号: 476161
• 分子式: C27H29FN4O2
• 平均质量: 460.5431632
• 单一同位素质量: 460.22745441
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1c(Cc2ccc(cc2)F)nc2c1nccc2
• InChI: InChI=1S/C27H29FN4O2/c1-33-24-10-7-20(16-25(24)34-2)18-31-14-11-22(12-15-31)32-26(17-19-5-8-21(28)9-6-19)30-23-4-3-13-29-27(23)32/h3-10,13,16,22H,11-12,14-15,17-18H2,1-2H3
• InChIKey: PUVJUCQAKNNXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4179239
• LogD (pH = 7.4): 3.1875958
• Log P: 4.169013
• 摩尔折射率: 130.03 cm^3
• 极化性: 50.487488 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.0
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5