2-{imidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 530759
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n12c(cnc1cccc2)CC(=O)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-15(2)13-22-8-5-6-16(14-22)11-21-19(24)10-17-12-20-18-7-3-4-9-23(17)18/h3-4,7,9,12,15-16H,5-6,8,10-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: HKZTVIYTYDTDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-imidazo[1,2-a]pyridin-3-yl-N-[(1-isobutylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.836363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.608588
• LogD (pH = 7.4): -0.90126264
• Log P: 1.5072991
• 摩尔折射率: 97.7549 cm^3
• 极化性: 37.389416 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6