4-{1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 457512
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-20-10-3-5-16(20)17(22)18(23)21-11-2-4-15(12-21)13-6-8-14(9-7-13)19(24)25/h3,5-10,15H,2,4,11-12H2,1H3,(H,24,25)
• InChIKey: ZFYTWFBUYGZCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91615885
• LogD (pH = 7.4): -0.7580475
• Log P: 2.3611841
• 摩尔折射率: 93.3691 cm^3
• 极化性: 35.163 Å^3
• 极化表面积: 79.61 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.73
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4