5-oxo-1-{4-[2-(piperidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 576607
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(NC(=O)CN2CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CC(CC1=O)C(=O)O)CN1CCCCC1
• InChI: InChI=1S/C18H23N3O4/c22-16(12-20-8-2-1-3-9-20)19-14-4-6-15(7-5-14)21-11-13(18(24)25)10-17(21)23/h4-7,13H,1-3,8-12H2,(H,19,22)(H,24,25)
• InChIKey: PYUZITSOQJPKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{4-[2-(piperidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{4-[2-(piperidin-1-yl)acetamido]phenyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{4-[(piperidin-1-ylacetyl)amino]phenyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6129942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0335736
• LogD (pH = 7.4): -2.3143392
• Log P: -2.0393934
• 摩尔折射率: 93.4521 cm^3
• 极化性: 35.441776 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.87
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5