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

• ChemBase编号: 724839
• 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(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H28N2O4/c24-19-7-1-2-10-22(19)11-4-8-20(25)23-12-9-17(15-23)13-16-5-3-6-18(14-16)21(26)27/h3,5-6,14,17H,1-2,4,7-13,15H2,(H,26,27)
• InChIKey: CYFYBCHGUHYCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.044732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27283472
• LogD (pH = 7.4): -1.39343
• Log P: 1.739428
• 摩尔折射率: 102.875 cm^3
• 极化性: 39.412514 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7