4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 690368
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C19H24N2O2/c1-19(2,23)11-7-15-3-5-17(6-4-15)18(22)21-14-10-16-8-12-20-13-9-16/h3-6,8-9,12-13,23H,7,10-11,14H2,1-2H3,(H,21,22)
• InChIKey: OHNNFRNWXXUOHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.979874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3897607
• LogD (pH = 7.4): 2.5043197
• Log P: 2.5060558
• 摩尔折射率: 92.4727 cm^3
• 极化性: 35.28643 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.66
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7