3-(3-hydroxy-3-methylbutyl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 458454
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(NCc1ccncc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccncc1
• InChI: InChI=1S/C18H22N2O2/c1-18(2,22)9-6-14-4-3-5-16(12-14)17(21)20-13-15-7-10-19-11-8-15/h3-5,7-8,10-12,22H,6,9,13H2,1-2H3,(H,20,21)
• InChIKey: VMPWXRVXRORTOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.841455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1077104
• LogD (pH = 7.4): 2.2157736
• Log P: 2.2173946
• 摩尔折射率: 87.7177 cm^3
• 极化性: 33.44152 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: 1.81
• LOG S: -1.62
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6