3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 344720
• 分子式: C20H27F3N2O2S
• 平均质量: 416.5007896
• 单一同位素质量: 416.17453377
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)CCSC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2S/c1-28-12-9-19(27)25-10-7-15(8-11-25)5-6-18(26)24-14-16-3-2-4-17(13-16)20(21,22)23/h2-4,13,15H,5-12,14H2,1H3,(H,24,26)
• InChIKey: NCZLJVYJKIDIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.040677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2005427
• LogD (pH = 7.4): 3.200543
• Log P: 3.200543
• 摩尔折射率: 106.2037 cm^3
• 极化性: 40.065445 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7