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

• ChemBase编号: 445388
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSC)Cc1c(F)cccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O2S/c1-23-10-4-9-19-17(22)14-7-8-16(21)20(12-14)11-13-5-2-3-6-15(13)18/h2-3,5-6,14H,4,7-12H2,1H3,(H,19,22)
• InChIKey: OEZDKNYVENOJLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7594321
• LogD (pH = 7.4): 1.7594322
• Log P: 1.7594322
• 摩尔折射率: 91.2267 cm^3
• 极化性: 35.011642 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: 2.03
• LOG S: -3.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6