2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide

• ChemBase编号: 520327
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)F)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H27F2N3O2/c21-16-6-7-17(22)15(10-16)12-24-19(26)11-18-20(27)23-8-9-25(18)13-14-4-2-1-3-5-14/h6-7,10,14,18H,1-5,8-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: SPXYIAGCDILCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(2,5-difluorophenyl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(2,5-difluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.94896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21126877
• LogD (pH = 7.4): 1.9125452
• Log P: 2.3812072
• 摩尔折射率: 98.8612 cm^3
• 极化性: 37.979576 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -2.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6