N-(3-hydroxypropyl)-2,6-dimethyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide

• ChemBase编号: 745832
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1ccc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(C)nc(c1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-7-17(8-6-14)13-21(9-4-10-22)19(23)18-11-15(2)20-16(3)12-18/h5-8,11-12,22H,4,9-10,13H2,1-3H3
• InChIKey: WXPSBKUSVZPYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2,6-dimethyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2,6-dimethyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
• 别名: N-(3-hydroxypropyl)-2,6-dimethyl-N-(4-methylbenzyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8522897
• LogD (pH = 7.4): 1.923075
• Log P: 1.9240584
• 摩尔折射率: 92.7674 cm^3
• 极化性: 35.133797 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.12
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6