methyl 4-({3-[(trifluoromethyl)sulfanyl]phenyl}carbamoyl)piperazine-1-carboxylate

• ChemBase编号: 790038
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c1-23-13(22)20-7-5-19(6-8-20)12(21)18-10-3-2-4-11(9-10)24-14(15,16)17/h2-4,9H,5-8H2,1H3,(H,18,21)
• InChIKey: DTBGZNLRGQNUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(trifluoromethyl)sulfanyl]phenyl}carbamoyl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-({3-[(trifluoromethyl)sulfanyl]phenyl}carbamoyl)piperazine-1-carboxylate
• 别名: methyl 4-[({3-[(trifluoromethyl)thio]phenyl}amino)carbonyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.105674
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.986794
• LogD (pH = 7.4): 2.9867933
• Log P: 2.986794
• 摩尔折射率: 84.3215 cm^3
• 极化性: 31.109125 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4