2-butyl-4-methyl-3-oxo-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

• ChemBase编号: 440957
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(=O)Nc2c(OC(F)(F)F)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-3-4-8-13-15(24)22(2)10-11-23(13)16(25)21-12-7-5-6-9-14(12)26-17(18,19)20/h5-7,9,13H,3-4,8,10-11H2,1-2H3,(H,21,25)
• InChIKey: TXOSRJDEIUFRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-3-oxo-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-3-oxo-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-3-oxo-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.643414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.683166
• LogD (pH = 7.4): 3.6831427
• Log P: 3.6831663
• 摩尔折射率: 86.4125 cm^3
• 极化性: 33.468292 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6