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

• ChemBase编号: 684358
• 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(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccn1C1CC1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c23-19(18-7-3-11-22(18)17-8-9-17)21-10-2-6-16(13-21)14-4-1-5-15(12-14)20(24)25/h1,3-5,7,11-12,16-17H,2,6,8-10,13H2,(H,24,25)
• InChIKey: OZBLCQNCHJHEJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4968926
• LogD (pH = 7.4): -0.16801624
• Log P: 2.96709
• 摩尔折射率: 95.6388 cm^3
• 极化性: 35.989857 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