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

• ChemBase编号: 543589
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c([nH]cc1)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C18H20N2O3/c1-12-16(7-8-19-12)17(21)20-9-3-6-15(11-20)13-4-2-5-14(10-13)18(22)23/h2,4-5,7-8,10,15,19H,3,6,9,11H2,1H3,(H,22,23)
• InChIKey: JDMNBKDSBAIATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-1H-pyrrol-3-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): 1.0872122
• LogD (pH = 7.4): -0.5776967
• Log P: 2.5574095
• 摩尔折射率: 88.8031 cm^3
• 极化性: 33.040874 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -2.9
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3