5-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 865743
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(c(c(c([nH]1)C)C(=O)O)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C20H22N2O5/c1-11-16(20(26)27)12(2)21-17(11)18(23)22-8-4-7-15(10-22)13-5-3-6-14(9-13)19(24)25/h3,5-6,9,15,21H,4,7-8,10H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: YSJOQPHYOGQZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-{[3-(3-carboxyphenyl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1005461
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.142707
• LogD (pH = 7.4): -3.9399724
• Log P: 2.6484149
• 摩尔折射率: 100.978 cm^3
• 极化性: 37.19505 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 4