N-butyl-3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 852622
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(n2c(n1)cccc2)CN1CC(CO)CCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCCC(C1)CO)cccc2)C
• InChI: InChI=1S/C20H30N4O2/c1-3-4-10-22(2)20(26)19-17(24-12-6-5-9-18(24)21-19)14-23-11-7-8-16(13-23)15-25/h5-6,9,12,16,25H,3-4,7-8,10-11,13-15H2,1-2H3
• InChIKey: VDSVFOGYBBRLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.8226064
• LogD (pH = 7.4): 0.9070892
• Log P: 1.4489062
• 摩尔折射率: 105.1735 cm^3
• 极化性: 39.639874 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.431446
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.89
• LOG S: -2.57
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4