6-chloro-3-({4-[hydroxy(phenyl)methyl]piperidin-1-yl}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 391103
• 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)CN1CCC(C(c2ccccc2)O)CC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCC(CC1)C(c1ccccc1)O)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C23H27ClN4O2/c1-26(2)23(30)21-19(28-14-18(24)8-9-20(28)25-21)15-27-12-10-17(11-13-27)22(29)16-6-4-3-5-7-16/h3-9,14,17,22,29H,10-13,15H2,1-2H3
• InChIKey: DOYXLYSCHRPFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({4-[hydroxy(phenyl)methyl]piperidin-1-yl}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({4-[hydroxy(phenyl)methyl]piperidin-1-yl}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-({4-[hydroxy(phenyl)methyl]-1-piperidinyl}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.222584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8780756
• LogD (pH = 7.4): 2.2994924
• Log P: 2.4717352
• 摩尔折射率: 120.4863 cm^3
• 极化性: 45.583454 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.43
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5