1-[2-(3-fluorophenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 584991
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2S/c1-23-10-8-19-17(22)14-5-6-16(21)20(12-14)9-7-13-3-2-4-15(18)11-13/h2-4,11,14H,5-10,12H2,1H3,(H,19,22)
• InChIKey: DJFSGVAEXGWCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[2-(methylthio)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.999625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8322262
• LogD (pH = 7.4): 1.8322263
• Log P: 1.8322263
• 摩尔折射率: 91.2703 cm^3
• 极化性: 35.01418 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6