N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 371585
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1cc(nc(c1)C)C
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1cc(C)nc(c1)C)C1CC1
• InChI: InChI=1S/C18H20N2O2/c1-12-8-15(9-13(2)19-12)18(22)20(16-6-7-16)11-14-4-3-5-17(21)10-14/h3-5,8-10,16,21H,6-7,11H2,1-2H3
• InChIKey: QEZLLNQHGDGKDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 9.41462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1319985
• LogD (pH = 7.4): 2.1976562
• Log P: 2.2027786
• 摩尔折射率: 85.7606 cm^3
• 极化性: 32.62354 Å^3
• 极化表面积: 53.43 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: 1.5
• LOG S: -2.06
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4