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

• ChemBase编号: 662071
• 分子式: C16H21FN2O2S
• 平均质量: 324.4135432
• 单一同位素质量: 324.13077714
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSC)Cc1c(F)cccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O2S/c1-22-9-8-18-16(21)13-6-7-15(20)19(11-13)10-12-4-2-3-5-14(12)17/h2-5,13H,6-11H2,1H3,(H,18,21)
• InChIKey: PQBIKFOZDILRSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5435649
• LogD (pH = 7.4): 1.543565
• Log P: 1.543565
• 摩尔折射率: 86.5153 cm^3
• 极化性: 33.178036 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.26
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5