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

• ChemBase编号: 600815
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2cc(OC)ccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)Cc1cccc(c1)OC)cccc2)C
• InChI: InChI=1S/C26H35N5O2/c1-4-5-12-28(2)26(32)25-23(31-13-7-6-11-24(31)27-25)20-30-16-14-29(15-17-30)19-21-9-8-10-22(18-21)33-3/h6-11,13,18H,4-5,12,14-17,19-20H2,1-3H3
• InChIKey: BUWRJXDALLBIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({4-[(3-methoxyphenyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({4-[(3-methoxyphenyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(3-methoxybenzyl)-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): 0.97965133
• LogD (pH = 7.4): 2.6460252
• Log P: 3.0426104
• 摩尔折射率: 133.8559 cm^3
• 极化性: 50.817215 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -1.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6