4-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 775449
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H28N2O4/c24-19-6-1-2-12-22(19)13-4-7-20(25)23-14-3-5-18(15-23)16-8-10-17(11-9-16)21(26)27/h8-11,18H,1-7,12-15H2,(H,26,27)
• InChIKey: LNFAFNYJMJSDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2944025
• LogD (pH = 7.4): -1.3798035
• Log P: 1.739428
• 摩尔折射率: 102.875 cm^3
• 极化性: 39.411884 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6