N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(4-hydroxyphenyl)-N-methylbenzamide

• ChemBase编号: 686217
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(N(CC1(CN(CC1)C)C)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H26N2O2/c1-21(11-12-22(2)14-21)15-23(3)20(25)18-6-4-5-17(13-18)16-7-9-19(24)10-8-16/h4-10,13,24H,11-12,14-15H2,1-3H3
• InChIKey: GYOWTJYKKCHKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(4-hydroxyphenyl)-N-methylbenzamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(4-hydroxyphenyl)-N-methylbenzamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-4'-hydroxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Log P: 2.900738
• 摩尔折射率: 101.9591 cm^3
• 极化性: 40.27785 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.903067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.067916244
• LogD (pH = 7.4): 1.7200251

Provided by Chembridge

• Log P: 3.33
• LOG S: -3.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1