N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 366385
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(NC1CN2CCC1CC2)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C19H28N2O2/c1-19(2,23)10-7-14-3-5-16(6-4-14)18(22)20-17-13-21-11-8-15(17)9-12-21/h3-6,15,17,23H,7-13H2,1-2H3,(H,20,22)
• InChIKey: JZTVXXFVFQGMDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.021574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28752142
• LogD (pH = 7.4): 1.4631159
• Log P: 2.086243
• 摩尔折射率: 93.2323 cm^3
• 极化性: 35.868195 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5