4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-oxo-N-phenylbutanamide

• ChemBase编号: 633658
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(=O)Nc2ccccc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-16-19-6-4-5-17(14-19)13-18-11-12-24(15-18)22(27)10-9-21(26)23-20-7-2-1-3-8-20/h1-8,14,18,25H,9-13,15-16H2,(H,23,26)
• InChIKey: NDYKGRGUOMAABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-oxo-N-phenylbutanamide
• IUPAC传统名: 4-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-4-oxo-N-phenylbutanamide
• 别名: 4-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-4-oxo-N-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.119948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2580216
• LogD (pH = 7.4): 2.2580216
• Log P: 2.2580216
• 摩尔折射率: 106.9544 cm^3
• 极化性: 40.626514 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7