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

• ChemBase编号: 490550
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2cc(c(cc2)F)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H27F2N3O2/c1-24(15-5-3-2-4-6-15)19(26)12-18-20(27)23-9-10-25(18)13-14-7-8-16(21)17(22)11-14/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3,(H,23,27)
• InChIKey: AHLYIJQKKKJIQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.006419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.102778
• LogD (pH = 7.4): 2.2869287
• Log P: 2.2898707
• 摩尔折射率: 99.0271 cm^3
• 极化性: 37.977253 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: 3.53
• LOG S: -2.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5