1-methyl-3-(propan-2-yl)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 864397
• 分子式: C13H19F3N2O2
• 平均质量: 292.2973696
• 单一同位素质量: 292.13986252
• SMILES: C1(C(=O)N2C(C(=O)N(CC2)C)C(C)C)(C(F)(F)F)CC1
• Canonical SMILES: CC(C1C(=O)N(C)CCN1C(=O)C1(CC1)C(F)(F)F)C
• InChI: InChI=1S/C13H19F3N2O2/c1-8(2)9-10(19)17(3)6-7-18(9)11(20)12(4-5-12)13(14,15)16/h8-9H,4-7H2,1-3H3
• InChIKey: CHYAHJNQYNSXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 3-isopropyl-1-methyl-4-[1-(trifluoromethyl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 3-isopropyl-1-methyl-4-{[1-(trifluoromethyl)cyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.779081
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5204288
• LogD (pH = 7.4): 1.5204288
• Log P: 1.5204288
• 摩尔折射率: 66.3127 cm^3
• 极化性: 25.088873 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.73
• LOG S: -1.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1