N-butyl-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 848807
• 分子式: C24H30ClN5O
• 平均质量: 439.9809
• 单一同位素质量: 439.21388829
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2cc(Cl)ccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1cccc(c1)Cl)cccc2)C
• InChI: InChI=1S/C24H30ClN5O/c1-3-4-11-27(2)24(31)23-21(30-12-6-5-10-22(30)26-23)18-28-13-15-29(16-14-28)20-9-7-8-19(25)17-20/h5-10,12,17H,3-4,11,13-16,18H2,1-2H3
• InChIKey: USIZKETUFVQOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5848138
• LogD (pH = 7.4): 3.8584805
• Log P: 3.9709735
• 摩尔折射率: 128.0834 cm^3
• 极化性: 47.934418 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.31
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5