3-[(methylsulfanyl)methyl]-N-{4-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide

• ChemBase编号: 549855
• 分子式: C15H19F3N2OS2
• 平均质量: 364.4493696
• 单一同位素质量: 364.0890899
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1ccc(SC(F)(F)F)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C15H19F3N2OS2/c1-22-10-11-3-2-8-20(9-11)14(21)19-12-4-6-13(7-5-12)23-15(16,17)18/h4-7,11H,2-3,8-10H2,1H3,(H,19,21)
• InChIKey: CEMFMFVGVGBOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-N-{4-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-N-{4-[(trifluoromethyl)sulfanyl]phenyl}piperidine-1-carboxamide
• 别名: 3-[(methylthio)methyl]-N-{4-[(trifluoromethyl)thio]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.052152
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.7520847
• LogD (pH = 7.4): 4.752084
• Log P: 4.7520847
• 摩尔折射率: 91.4997 cm^3
• 极化性: 33.877827 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5