3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 865422
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(NCc1cc(N2CCCC2)ccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)12-11-18-7-5-9-20(15-18)22(26)24-17-19-8-6-10-21(16-19)25-13-3-4-14-25/h5-10,15-16,27H,3-4,11-14,17H2,1-2H3,(H,24,26)
• InChIKey: SKRIGAWQDRGXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[3-(1-pyrrolidinyl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.875478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8555045
• LogD (pH = 7.4): 3.9475982
• Log P: 3.9489083
• 摩尔折射率: 111.8442 cm^3
• 极化性: 42.125813 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7