N-[2-(methylsulfanyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 668848
• 分子式: C17H21F3N2O2S
• 平均质量: 374.4210496
• 单一同位素质量: 374.12758358
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2S/c1-25-8-7-21-16(24)13-5-6-15(23)22(11-13)10-12-3-2-4-14(9-12)17(18,19)20/h2-4,9,13H,5-8,10-11H2,1H3,(H,21,24)
• InChIKey: FZUAJXAFQORVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-(methylthio)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.101048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2787116
• LogD (pH = 7.4): 2.2787116
• Log P: 2.2787116
• 摩尔折射率: 92.2726 cm^3
• 极化性: 34.602356 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: 2.45
• LOG S: -4.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5