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

• ChemBase编号: 656880
• 分子式: C12H16F3N3O2S
• 平均质量: 323.3345496
• 单一同位素质量: 323.09153243
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)N
• Canonical SMILES: NS(=O)(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2S/c13-12(14,15)11-3-1-2-10(8-11)9-17-4-6-18(7-5-17)21(16,19)20/h1-3,8H,4-7,9H2,(H2,16,19,20)
• InChIKey: SRPSTNDSEBBXIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.418276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6490016
• LogD (pH = 7.4): 0.9010717
• Log P: 0.9054894
• 摩尔折射率: 73.2714 cm^3
• 极化性: 28.367111 Å^3
• 极化表面积: 66.64 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: 0.26
• LOG S: -2.08
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3