1-(4-methoxyphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 698353
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C(F)(F)F)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-26-17-8-6-16(7-9-17)24-11-10-23(13-18(24)25)12-14-2-4-15(5-3-14)19(20,21)22/h2-9H,10-13H2,1H3
• InChIKey: ZGRBXQHHQYDCFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[4-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.538496
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7164967
• LogD (pH = 7.4): 3.2270525
• Log P: 3.2396462
• 摩尔折射率: 92.5464 cm^3
• 极化性: 34.66159 Å^3
• 极化表面积: 32.78 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: 3.01
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5