4-[(1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 749133
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H23NO4/c23-14-17-3-1-16(2-4-17)12-20(24)22-10-9-18(13-22)11-15-5-7-19(8-6-15)21(25)26/h1-8,18,23H,9-14H2,(H,25,26)
• InChIKey: AFNAZTNNDWMWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{2-[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 4-[(1-{[4-(hydroxymethyl)phenyl]acetyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0464374
• LogD (pH = 7.4): -0.6280156
• Log P: 2.4907796
• 摩尔折射率: 99.7619 cm^3
• 极化性: 38.069695 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.83
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6