4-{[1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 708138
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-2-18-12-17(7-9-21-18)19(23)22-10-8-15(13-22)11-14-3-5-16(6-4-14)20(24)25/h3-7,9,12,15H,2,8,10-11,13H2,1H3,(H,24,25)
• InChIKey: WWOSSVRWIQHTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.28836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4436355
• LogD (pH = 7.4): -0.22307959
• Log P: 2.392717
• 摩尔折射率: 95.9561 cm^3
• 极化性: 36.267593 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.64
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5