2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide

• ChemBase编号: 589803
• 分子式: C20H27ClFN3O2
• 平均质量: 395.8986832
• 单一同位素质量: 395.17758302
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H27ClFN3O2/c1-24(16-5-3-2-4-6-16)19(26)12-18-20(27)23-9-10-25(18)13-14-7-8-15(22)11-17(14)21/h7-8,11,16,18H,2-6,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: PDTRWRPPAAJRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-cyclohexyl-N-methylacetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-cyclohexyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.000496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6113994
• LogD (pH = 7.4): 2.749136
• Log P: 2.7512133
• 摩尔折射率: 103.6155 cm^3
• 极化性: 40.174305 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.17
• LOG S: -1.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5