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

• ChemBase编号: 774818
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1ccc(cc1)C(=O)C)cccc2)C
• InChI: InChI=1S/C26H33N5O2/c1-4-5-13-28(3)26(33)25-23(31-14-7-6-8-24(31)27-25)19-29-15-17-30(18-16-29)22-11-9-21(10-12-22)20(2)32/h6-12,14H,4-5,13,15-19H2,1-3H3
• InChIKey: KNYDOZRZHUGHRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1937482
• LogD (pH = 7.4): 2.9012475
• Log P: 2.9245763
• 摩尔折射率: 133.6814 cm^3
• 极化性: 49.805042 Å^3
• 极化表面积: 61.16 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: 2.52
• LOG S: -3.48
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 6