3-methoxy-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 409069
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NCC2CCN(CC(C)C)CC2)ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)NCC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)12-20-9-6-14(7-10-20)11-19-17(21)16-15(22-3)5-4-8-18-16/h4-5,8,13-14H,6-7,9-12H2,1-3H3,(H,19,21)
• InChIKey: BBOBMRLCLKAUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-methoxy-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}pyridine-2-carboxamide
• 别名: N-[(1-isobutylpiperidin-4-yl)methyl]-3-methoxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6666154
• LogD (pH = 7.4): -0.7269791
• Log P: 1.7897788
• 摩尔折射率: 87.9807 cm^3
• 极化性: 34.001766 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6