N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 343254
• 分子式: C24H29ClN4O
• 平均质量: 424.96626
• 单一同位素质量: 424.20298925
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cn2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C24H29ClN4O/c1-18-7-14-29-17-22(26-23(29)15-18)24(30)27(2)16-20-9-12-28(13-10-20)11-8-19-3-5-21(25)6-4-19/h3-7,14-15,17,20H,8-13,16H2,1-2H3
• InChIKey: KWPGHNOFBSWSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,7-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,7-dimethylimidazo[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): 0.83869886
• LogD (pH = 7.4): 2.420399
• Log P: 4.0613995
• 摩尔折射率: 123.9189 cm^3
• 极化性: 46.63811 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.21
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6