3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 831674
• 分子式: C19H25F3N4O2
• 平均质量: 398.4226096
• 单一同位素质量: 398.19296072
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N4O2/c1-24-7-9-25(10-8-24)17(27)12-16-18(28)23-5-6-26(16)13-14-3-2-4-15(11-14)19(20,21)22/h2-4,11,16H,5-10,12-13H2,1H3,(H,23,28)
• InChIKey: BDTZQJKEBMTKLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.749788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.910176
• LogD (pH = 7.4): 0.7625066
• Log P: 0.93016434
• 摩尔折射率: 99.6039 cm^3
• 极化性: 37.530994 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.57
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5