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

• ChemBase编号: 688659
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc(n(c1C)C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-13-10-18(14(2)21(13)3)19(23)22-9-5-8-17(12-22)15-6-4-7-16(11-15)20(24)25/h4,6-7,10-11,17H,5,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: UEWZXRIBEZOUOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0409665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5104494
• LogD (pH = 7.4): -0.15445925
• Log P: 2.9806468
• 摩尔折射率: 98.8495 cm^3
• 极化性: 36.560154 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: 2.58
• LOG S: -3.89
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3