2-methyl-4-(2-methylpropyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 483975
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)Nc2ccc(C(F)(F)F)cc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Nc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O2/c1-11(2)10-22-8-9-23(12(3)15(22)24)16(25)21-14-6-4-13(5-7-14)17(18,19)20/h4-7,11-12H,8-10H2,1-3H3,(H,21,25)
• InChIKey: ORWBDTMMTXINDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(2-methylpropyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-methyl-4-(2-methylpropyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• 别名: 4-isobutyl-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.291355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9625466
• LogD (pH = 7.4): 2.962546
• Log P: 2.9625466
• 摩尔折射率: 89.3341 cm^3
• 极化性: 32.70049 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4