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

• ChemBase编号: 845910
• 分子式: C19H25F3N2O2S
• 平均质量: 402.4742096
• 单一同位素质量: 402.15888371
• SMILES: N1(C(=O)CCSC)CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2S/c1-27-12-10-18(26)24-11-2-3-14(13-24)4-9-17(25)23-16-7-5-15(6-8-16)19(20,21)22/h5-8,14H,2-4,9-13H2,1H3,(H,23,25)
• InChIKey: XYRXDQLGCZXFOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5715919
• LogD (pH = 7.4): 3.5715919
• Log P: 3.571592
• 摩尔折射率: 103.0725 cm^3
• 极化性: 38.23424 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: 3.59
• LOG S: -6.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6