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

• ChemBase编号: 817931
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(c1ncccc1C)NCC1CN(CC(C)C)CCC1
• Canonical SMILES: CC(CN1CCCC(C1)CNC(=O)c1ncccc1C)C
• InChI: InChI=1S/C17H27N3O/c1-13(2)11-20-9-5-7-15(12-20)10-19-17(21)16-14(3)6-4-8-18-16/h4,6,8,13,15H,5,7,9-12H2,1-3H3,(H,19,21)
• InChIKey: LLYDCODZVQGUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92640835
• LogD (pH = 7.4): 0.18821241
• Log P: 2.5024283
• 摩尔折射率: 86.4599 cm^3
• 极化性: 33.248383 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.48
• LOG S: -3.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5