N-(2-chloro-6-methylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase编号: 714701
• 分子式: C14H17ClF3N3O
• 平均质量: 335.7524896
• 单一同位素质量: 335.10122452
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC(F)(F)F)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C14H17ClF3N3O/c1-10-3-2-4-11(15)12(10)19-13(22)21-7-5-20(6-8-21)9-14(16,17)18/h2-4H,5-9H2,1H3,(H,19,22)
• InChIKey: VOOHXNWJMPXXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.144903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.244425
• LogD (pH = 7.4): 3.244437
• Log P: 3.2444446
• 摩尔折射率: 80.7373 cm^3
• 极化性: 29.377962 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.27
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3