4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 842537
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(CC(CN(C(=O)c2ccc(cc2)CCC(O)(C)C)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-24(2,28)15-13-19-9-11-21(12-10-19)23(27)25(3)17-20-14-16-26(18-20)22-7-5-4-6-8-22/h4-12,20,28H,13-18H2,1-3H3
• InChIKey: RJPOYDLJMXJQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7582715
• LogD (pH = 7.4): 3.907508
• Log P: 3.9097853
• 摩尔折射率: 116.2265 cm^3
• 极化性: 43.974792 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7