ethyl 2-[1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)cyclohexyl]acetate

• ChemBase编号: 364833
• 分子式: C23H32FN3O4
• 平均质量: 433.5162832
• 单一同位素质量: 433.23768474
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1(CC(=O)OCC)CCCCC1)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O4/c1-2-31-21(29)15-23(10-6-3-7-11-23)26-20(28)14-19-22(30)25-12-13-27(19)16-17-8-4-5-9-18(17)24/h4-5,8-9,19H,2-3,6-7,10-16H2,1H3,(H,25,30)(H,26,28)
• InChIKey: BCHDFWHFYDOEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)cyclohexyl]acetate
• IUPAC传统名: ethyl 2-[1-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)cyclohexyl]acetate
• 别名: ethyl [1-({[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 13.441292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7273427
• LogD (pH = 7.4): 2.0585706
• Log P: 2.0649595
• 摩尔折射率: 114.1053 cm^3
• 极化性: 44.592625 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.16
• LOG S: -2.04
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7