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

• ChemBase编号: 603683
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2cc(OC)ccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1cccc(c1)OC)cccc2)C
• InChI: InChI=1S/C25H33N5O2/c1-4-5-12-27(2)25(31)24-22(30-13-7-6-11-23(30)26-24)19-28-14-16-29(17-15-28)20-9-8-10-21(18-20)32-3/h6-11,13,18H,4-5,12,14-17,19H2,1-3H3
• InChIKey: HHVMSPJLNHEDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(3-methoxyphenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(3-methoxyphenyl)-1-piperazinyl]methyl}-N-methylimidazo[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): 1.8103955
• LogD (pH = 7.4): 3.0936847
• Log P: 3.2092576
• 摩尔折射率: 129.7418 cm^3
• 极化性: 48.589355 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.31
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5