4-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 559455
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-4-23-14(2)12-19(15(23)3)20(24)22-11-5-6-18(13-22)16-7-9-17(10-8-16)21(25)26/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,25,26)
• InChIKey: DQIAXICRVMKUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8924294
• LogD (pH = 7.4): 0.21822323
• Log P: 3.3374548
• 摩尔折射率: 103.5981 cm^3
• 极化性: 38.39893 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: 3.12
• LOG S: -4.45
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4