1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 494673
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-2-9-20(19(25)26)10-5-11-22(14-20)17(23)8-12-21-13-15-6-3-4-7-16(15)18(21)24/h2-4,6-7H,1,5,8-14H2,(H,25,26)
• InChIKey: ZYJRVDWLZXRBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1493726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38133612
• LogD (pH = 7.4): -1.3192073
• Log P: 1.7480528
• 摩尔折射率: 97.859 cm^3
• 极化性: 37.143948 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: 1.36
• LOG S: -2.96
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6