ethyl 1-[3-(cyclopentylcarbamoyl)propanoyl]piperidine-2-carboxylate

• ChemBase编号: 539156
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H28N2O4/c1-2-23-17(22)14-9-5-6-12-19(14)16(21)11-10-15(20)18-13-7-3-4-8-13/h13-14H,2-12H2,1H3,(H,18,20)
• InChIKey: OYPYSZRFQNOCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(cyclopentylcarbamoyl)propanoyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[3-(cyclopentylcarbamoyl)propanoyl]piperidine-2-carboxylate
• 别名: ethyl 1-[4-(cyclopentylamino)-4-oxobutanoyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.536318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0563695
• LogD (pH = 7.4): 1.0563697
• Log P: 1.0563697
• 摩尔折射率: 85.7743 cm^3
• 极化性: 33.810112 Å^3
• 极化表面积: 75.71 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: 2.33
• LOG S: -3.55
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7