N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 498020
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(NCc1c(cc(nc1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1ncc(c(c1)C)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-10-15(2)21-12-18(14)13-22-19(23)17-7-5-6-16(11-17)8-9-20(3,4)24/h5-7,10-12,24H,8-9,13H2,1-4H3,(H,22,23)
• InChIKey: CKMMJBUSPLDLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.84611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0677361
• LogD (pH = 7.4): 2.8282719
• Log P: 2.8621862
• 摩尔折射率: 97.3504 cm^3
• 极化性: 36.97177 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 2.73
• LOG S: -2.61
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6