3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 750322
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c1-2-16-8-9-17(20-16)18(22)21-10-4-7-15(12-21)13-5-3-6-14(11-13)19(23)24/h3,5-6,8-9,11,15,20H,2,4,7,10,12H2,1H3,(H,23,24)
• InChIKey: QKAQKQRPOISLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5297357
• LogD (pH = 7.4): -0.13517326
• Log P: 2.999933
• 摩尔折射率: 93.2046 cm^3
• 极化性: 34.878014 Å^3
• 极化表面积: 73.4 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: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.14
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4