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

• ChemBase编号: 370790
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(c1n(ccc1)C)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O3/c1-19-10-3-5-16(19)17(21)20-11-2-4-15(12-20)13-6-8-14(9-7-13)18(22)23/h3,5-10,15H,2,4,11-12H2,1H3,(H,22,23)
• InChIKey: JUTAQGRKSPAHJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0565001
• LogD (pH = 7.4): -0.61770624
• Log P: 2.5015254
• 摩尔折射率: 88.4276 cm^3
• 极化性: 33.03759 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 1.29
• LOG S: -2.58
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3