3-[1-(thian-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 576383
• 分子式: C20H27F3N2OS
• 平均质量: 400.5013896
• 单一同位素质量: 400.17961915
• SMILES: C(c1ccc(NC(=O)CCC2CN(C3CCSCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C20H27F3N2OS/c21-20(22,23)16-4-6-17(7-5-16)24-19(26)8-3-15-2-1-11-25(14-15)18-9-12-27-13-10-18/h4-7,15,18H,1-3,8-14H2,(H,24,26)
• InChIKey: IYODTLFZNPYTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thian-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(thian-4-yl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151702
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6830631
• LogD (pH = 7.4): 1.624482
• Log P: 4.1392145
• 摩尔折射率: 106.1732 cm^3
• 极化性: 39.58373 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.08
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5