N-[(5,6-dimethylpyridin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 722781
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(NCc1cc(c(nc1)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1cnc(c(c1)C)C
• InChI: InChI=1S/C20H26N2O2/c1-14-11-17(12-21-15(14)2)13-22-19(23)18-7-5-16(6-8-18)9-10-20(3,4)24/h5-8,11-12,24H,9-10,13H2,1-4H3,(H,22,23)
• InChIKey: GOGUUXXKACVGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(5,6-dimethyl-3-pyridinyl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.939095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3157084
• LogD (pH = 7.4): 2.8472862
• Log P: 2.8621862
• 摩尔折射率: 97.3504 cm^3
• 极化性: 36.973034 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