N-(3-hydroxy-3-phenylpropyl)-N,2,6-trimethylpyridine-4-carboxamide

• ChemBase编号: 547202
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C18H22N2O2/c1-13-11-16(12-14(2)19-13)18(22)20(3)10-9-17(21)15-7-5-4-6-8-15/h4-8,11-12,17,21H,9-10H2,1-3H3
• InChIKey: WPDXHZJNPXYSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,2,6-trimethylpyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,2,6-trimethylpyridine-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,2,6-trimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3960927
• LogD (pH = 7.4): 1.4693826
• Log P: 1.470404
• 摩尔折射率: 87.3964 cm^3
• 极化性: 33.366917 Å^3
• 极化表面积: 53.43 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: 1.42
• LOG S: -2.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5