N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 772683
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N1CCC(CNC(=O)c2cnc(cc2)C)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNC(=O)c1ccc(nc1)C)C1CC1
• InChI: InChI=1S/C17H23N3O2/c1-12-2-3-15(11-18-12)16(21)19-10-13-6-8-20(9-7-13)17(22)14-4-5-14/h2-3,11,13-14H,4-10H2,1H3,(H,19,21)
• InChIKey: XMGLUNLXSDJZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-4-yl)methyl]-6-methylpyridine-3-carboxamide
• 别名: N-{[1-(cyclopropylcarbonyl)-4-piperidinyl]methyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.148919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42587095
• LogD (pH = 7.4): 0.45497236
• Log P: 0.45535734
• 摩尔折射率: 84.4072 cm^3
• 极化性: 32.20564 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.65
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4