6-chloro-N,N-dimethyl-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 445129
• 分子式: C21H30ClN5O2
• 平均质量: 419.9482
• 单一同位素质量: 419.20880291
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(CN2CCOCC2)CCC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCCC(C1)CN1CCOCC1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C21H30ClN5O2/c1-24(2)21(28)20-18(27-14-17(22)5-6-19(27)23-20)15-26-7-3-4-16(13-26)12-25-8-10-29-11-9-25/h5-6,14,16H,3-4,7-13,15H2,1-2H3
• InChIKey: DXFCOGUQEGYHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[3-(morpholin-4-ylmethyl)piperidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-{[3-(4-morpholinylmethyl)-1-piperidinyl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.27
• 极化表面积: 53.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0603063
• LogD (pH = 7.4): 0.31716675
• Log P: 1.2192979
• 摩尔折射率: 116.906 cm^3
• 极化性: 44.247284 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5