N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-sulfonamide

• ChemBase编号: 482485
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19F3N2O3S/c1-19(2)24(22,23)20-9-3-4-12(10-20)14(21)11-5-7-13(8-6-11)15(16,17)18/h5-8,12H,3-4,9-10H2,1-2H3
• InChIKey: WLTNDKHTOAFQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.188074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7645047
• LogD (pH = 7.4): 1.764506
• Log P: 1.764506
• 摩尔折射率: 84.4471 cm^3
• 极化性: 32.426266 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.48
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2