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

• ChemBase编号: 507918
• 分子式: C18H23F3N2O3S
• 平均质量: 404.4470296
• 单一同位素质量: 404.13814827
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H23F3N2O3S/c19-18(20,21)14-4-6-15(7-5-14)22-17(24)10-3-13-2-1-11-23(12-13)27(25,26)16-8-9-16/h4-7,13,16H,1-3,8-12H2,(H,22,24)
• InChIKey: PDFOPMYBBJFXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(cyclopropylsulfonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7784305
• LogD (pH = 7.4): 2.7784305
• Log P: 2.7784305
• 摩尔折射率: 97.0511 cm^3
• 极化性: 36.81798 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.25
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6