1-(2-phenylethyl)-4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 398840
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: n1c(C(F)(F)F)nccc1N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O/c18-17(19,20)16-21-8-6-14(22-16)24-11-10-23(15(25)12-24)9-7-13-4-2-1-3-5-13/h1-6,8H,7,9-12H2
• InChIKey: AUKFXFLZMCUEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-(2-phenylethyl)-4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-(2-phenylethyl)-4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.508463
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.47823
• LogD (pH = 7.4): 3.478266
• Log P: 3.4782665
• 摩尔折射率: 88.1978 cm^3
• 极化性: 31.920052 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5