N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 351729
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)NCCCN2C(CO)CCCC2)cc(nc(c1)C)C
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-10-15(11-14(2)19-13)17(22)18-7-5-9-20-8-4-3-6-16(20)12-21/h10-11,16,21H,3-9,12H2,1-2H3,(H,18,22)
• InChIKey: ZAKMNLHGSSMOCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.348474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8896115
• LogD (pH = 7.4): -1.2262527
• Log P: 0.39126554
• 摩尔折射率: 88.0482 cm^3
• 极化性: 33.784847 Å^3
• 极化表面积: 65.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.0
• 极化表面积: 65.46 Å^2