3-(3-hydroxy-3-methylbutyl)-N-[(2-methylpyridin-4-yl)methyl]benzamide

• ChemBase编号: 767756
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(NCc1cc(ncc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1nccc(c1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N2O2/c1-14-11-16(8-10-20-14)13-21-18(22)17-6-4-5-15(12-17)7-9-19(2,3)23/h4-6,8,10-12,23H,7,9,13H2,1-3H3,(H,21,22)
• InChIKey: YRSAALVZIOJWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methylpyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methylpyridin-4-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(2-methyl-4-pyridinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.846737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9474584
• LogD (pH = 7.4): 2.3400612
• Log P: 2.348765
• 摩尔折射率: 92.3092 cm^3
• 极化性: 35.20732 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: 2.27
• LOG S: -2.12
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6