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

• ChemBase编号: 522988
• 分子式: C18H23F3N2O2S
• 平均质量: 388.4476296
• 单一同位素质量: 388.14323365
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2S/c1-26-9-3-8-22-17(25)14-6-7-16(24)23(12-14)11-13-4-2-5-15(10-13)18(19,20)21/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H,22,25)
• InChIKey: UNERNKHJYKSGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4945786
• LogD (pH = 7.4): 2.4945788
• Log P: 2.4945788
• 摩尔折射率: 96.984 cm^3
• 极化性: 36.421043 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: 2.77
• LOG S: -4.92
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6