6-amino-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 733030
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(c1cnc(cc1)N)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)10-20-7-3-4-13(11-20)8-19-16(21)14-5-6-15(17)18-9-14/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H2,17,18)(H,19,21)
• InChIKey: QSCWRBNHEDBUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-{[1-(2-methylpropyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-amino-N-[(1-isobutylpiperidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.664822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2387218
• LogD (pH = 7.4): -0.99694407
• Log P: 1.3686881
• 摩尔折射率: 86.8046 cm^3
• 极化性: 32.61484 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5