6-chloro-N,N-dimethyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 464717
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(OCc2cnccc2)CCC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCC(C1)OCc1cccnc1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H26ClN5O2/c1-26(2)22(29)21-19(28-12-17(23)7-8-20(28)25-21)14-27-10-4-6-18(13-27)30-15-16-5-3-9-24-11-16/h3,5,7-9,11-12,18H,4,6,10,13-15H2,1-2H3
• InChIKey: CTDOHJVZBGPFLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.42022598
• LogD (pH = 7.4): 1.7236975
• Log P: 1.8342245
• 摩尔折射率: 118.3716 cm^3
• 极化性: 44.770935 Å^3
• 极化表面积: 62.97 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: 1.61
• LOG S: -3.22
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6