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

• ChemBase编号: 862206
• 分子式: C21H22ClFN4O
• 平均质量: 400.8769832
• 单一同位素质量: 400.14661724
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H22ClFN4O/c1-25(21(28)19-14-27-12-16(22)8-9-20(27)24-19)17-6-4-10-26(13-17)11-15-5-2-3-7-18(15)23/h2-3,5,7-9,12,14,17H,4,6,10-11,13H2,1H3
• InChIKey: QQXYHPSUJGFGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6347184
• LogD (pH = 7.4): 3.1613715
• Log P: 3.3988209
• 摩尔折射率: 109.3003 cm^3
• 极化性: 40.963154 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.32
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4