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

• ChemBase编号: 335429
• 分子式: C23H33FN4O2
• 平均质量: 416.5321232
• 单一同位素质量: 416.25875454
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4O2/c24-19-8-6-18(7-9-19)17-28-11-10-25-23(30)21(28)16-22(29)27-14-12-26(13-15-27)20-4-2-1-3-5-20/h6-9,20-21H,1-5,10-17H2,(H,25,30)
• InChIKey: CALOAIZOJQBVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4516735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2032743
• LogD (pH = 7.4): 1.0763487
• Log P: 1.9942883
• 摩尔折射率: 114.8608 cm^3
• 极化性: 44.58122 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: 3.89
• LOG S: -1.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5