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

• ChemBase编号: 816576
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1cccnc1
• InChI: InChI=1S/C19H24N2O2/c1-19(2,23)10-8-15-5-3-7-17(13-15)18(22)21-12-9-16-6-4-11-20-14-16/h3-7,11,13-14,23H,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: JPQHBFJVFQVIPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4151642
• LogD (pH = 7.4): 2.5047503
• Log P: 2.5060558
• 摩尔折射率: 92.4727 cm^3
• 极化性: 35.28663 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