3-butyl-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 477071
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: C1(=O)C(N(Cc2cc(C(F)(F)F)cc(c2)F)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F4N2O/c1-3-4-5-15-16(24)22(2)6-7-23(15)11-12-8-13(17(19,20)21)10-14(18)9-12/h8-10,15H,3-7,11H2,1-2H3
• InChIKey: YXYQLAKVQBFDCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[3-fluoro-5-(trifluoromethyl)benzyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5969074
• LogD (pH = 7.4): 3.8578978
• Log P: 3.862485
• 摩尔折射率: 84.7419 cm^3
• 极化性: 31.542929 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.62
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6