1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-2-one

• ChemBase编号: 862962
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: N1(C(=O)CN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c1-27-16-7-3-6-15(11-16)24-9-8-23(12-17(24)25)18(26)13-4-2-5-14(10-13)19(20,21)22/h2-7,10-11H,8-9,12H2,1H3
• InChIKey: IQOIXCACXBICOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[3-(trifluoromethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 92.8755 cm^3
• 极化性: 34.247528 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.286886
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5962417
• LogD (pH = 7.4): 2.5962417
• Log P: 2.5962417

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.91