4-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 728175
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-21(2,3)23-12-10-18(14-23)19(24)22-11-4-5-17(13-22)15-6-8-16(9-7-15)20(25)26/h6-10,12,14,17H,4-5,11,13H2,1-3H3,(H,25,26)
• InChIKey: ORJFWLGRJIMWKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1904585
• LogD (pH = 7.4): 0.5162523
• Log P: 3.635484
• 摩尔折射率: 102.3557 cm^3
• 极化性: 38.55255 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: 2.89
• LOG S: -4.25
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4