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

• ChemBase编号: 488993
• 分子式: C18H25FN2O2S
• 平均质量: 352.4667032
• 单一同位素质量: 352.16207727
• SMILES: N1(C(=O)CCC(C(=O)NCCCSC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O2S/c1-24-11-3-9-20-18(23)15-6-7-17(22)21(13-15)10-8-14-4-2-5-16(19)12-14/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,20,23)
• InChIKey: MJWRMIAPCUPWNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0480933
• LogD (pH = 7.4): 2.0480936
• Log P: 2.0480936
• 摩尔折射率: 95.9817 cm^3
• 极化性: 36.8489 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7