3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 700431
• 分子式: C23H32F2N4O2
• 平均质量: 434.5225864
• 单一同位素质量: 434.24933272
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CC1N(CCNC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H32F2N4O2/c24-19-8-4-5-17(22(19)25)16-29-10-9-26-23(31)20(29)15-21(30)28-13-11-27(12-14-28)18-6-2-1-3-7-18/h4-5,8,18,20H,1-3,6-7,9-16H2,(H,26,31)
• InChIKey: CPRKNRNZFFTZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-4-(2,3-difluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.799021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6748296
• LogD (pH = 7.4): 1.2295095
• Log P: 2.1369903
• 摩尔折射率: 115.0772 cm^3
• 极化性: 44.28418 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: 3.97
• LOG S: -1.83
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5