3-{[3-(benzyloxy)piperidin-1-yl]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 795033
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(OCc2ccccc2)CCC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCC(C1)OCc1ccccc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C23H27ClN4O2/c1-26(2)23(29)22-20(28-13-18(24)10-11-21(28)25-22)15-27-12-6-9-19(14-27)30-16-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3
• InChIKey: WZKOMTCMYXKINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(benzyloxy)piperidin-1-yl]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[3-(benzyloxy)piperidin-1-yl]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[3-(benzyloxy)-1-piperidinyl]methyl}-6-chloro-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5843176
• LogD (pH = 7.4): 2.9184232
• Log P: 3.0518968
• 摩尔折射率: 120.5285 cm^3
• 极化性: 45.655804 Å^3

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.18