4-{[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 378361
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-13-10-17(6-7-18(13)22)19(23)21-9-8-15(12-21)11-14-2-4-16(5-3-14)20(24)25/h2-7,10,15,22H,8-9,11-12H2,1H3,(H,24,25)
• InChIKey: CXDCAZBFAHTKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 4-{[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• 摩尔折射率: 95.9167 cm^3
• 极化性: 35.932407 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0679708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0432754
• LogD (pH = 7.4): 0.35323796
• Log P: 3.4878201

Provided by Chembridge

• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.38