4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide

• ChemBase编号: 613688
• 分子式: C16H20F3N3O2S
• 平均质量: 375.4091096
• 单一同位素质量: 375.12283256
• SMILES: S(=O)(=O)(N1CCN(C(C#Cc2ccc(C(F)(F)F)cc2)CC)CC1)N
• Canonical SMILES: CCC(N1CCN(CC1)S(=O)(=O)N)C#Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2S/c1-2-15(21-9-11-22(12-10-21)25(20,23)24)8-5-13-3-6-14(7-4-13)16(17,18)19/h3-4,6-7,15H,2,9-12H2,1H3,(H2,20,23,24)
• InChIKey: FYFKYDORERXZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide
• IUPAC传统名: 4-{1-[4-(trifluoromethyl)phenyl]pent-1-yn-3-yl}piperazine-1-sulfonamide
• 别名: 4-{1-ethyl-3-[4-(trifluoromethyl)phenyl]prop-2-yn-1-yl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.418272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9031217
• LogD (pH = 7.4): 2.3097174
• Log P: 2.318431
• 摩尔折射率: 87.8461 cm^3
• 极化性: 34.54617 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.47
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5