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

• ChemBase编号: 457714
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)C2CC2)CC(CNC(=O)c2cnc(cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(nc1)C)C1CC1
• InChI: InChI=1S/C17H23N3O2/c1-12-4-5-15(10-18-12)16(21)19-9-13-3-2-8-20(11-13)17(22)14-6-7-14/h4-5,10,13-14H,2-3,6-9,11H2,1H3,(H,19,21)
• InChIKey: KVDUFUXNRYXLLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.205635 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
• Acid pKa: 14.148274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4674282
• LogD (pH = 7.4): 0.4965291
• Log P: 0.4969141
• 摩尔折射率: 84.3084 cm^3

Provided by Chembridge

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