4-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 756300
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c23-19(18-4-2-12-22(18)17-9-10-17)21-11-1-3-16(13-21)14-5-7-15(8-6-14)20(24)25/h2,4-8,12,16-17H,1,3,9-11,13H2,(H,24,25)
• InChIKey: ZETYWPPSRZCCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-cyclopropylpyrrole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5220646
• LogD (pH = 7.4): -0.1521417
• Log P: 2.96709
• 摩尔折射率: 95.6388 cm^3
• 极化性: 35.98982 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4