4-{2-[3-(trifluoromethyl)phenyl]acetyl}piperazine-1-sulfonamide

• ChemBase编号: 684606
• 分子式: C13H16F3N3O3S
• 平均质量: 351.3446496
• 单一同位素质量: 351.08644705
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)N)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N3O3S/c14-13(15,16)11-3-1-2-10(8-11)9-12(20)18-4-6-19(7-5-18)23(17,21)22/h1-3,8H,4-7,9H2,(H2,17,21,22)
• InChIKey: KGPBVJXRWFRKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(trifluoromethyl)phenyl]acetyl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{2-[3-(trifluoromethyl)phenyl]acetyl}piperazine-1-sulfonamide
• 别名: 4-{[3-(trifluoromethyl)phenyl]acetyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24224995
• LogD (pH = 7.4): 0.24221353
• Log P: 0.24225043
• 摩尔折射率: 77.6519 cm^3
• 极化性: 30.000853 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.94
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3