4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 739066
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: N1(C(=O)CCCC(=O)O)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)CCCC(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21NO5/c19-15(4-1-5-16(20)21)18-10-2-3-14(11-18)12-6-8-13(9-7-12)17(22)23/h6-9,14H,1-5,10-11H2,(H,20,21)(H,22,23)
• InChIKey: MUVVVIUZCHJFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(4-carboxybutanoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Log P: 1.6932211
• 摩尔折射率: 83.7184 cm^3
• 极化性: 32.1202 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8793185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8539379
• LogD (pH = 7.4): -4.271532

Provided by Chembridge

• Log P: 1.99
• LOG S: -3.23
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2