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

• ChemBase编号: 693575
• 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(c(F)ccc1)F)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N3O2/c21-16-8-4-7-15(19(16)22)12-24-18(26)11-17-20(27)23-9-10-25(17)13-14-5-2-1-3-6-14/h4,7-8,14,17H,1-3,5-6,9-13H2,(H,23,27)(H,24,26)
• InChIKey: UZKIKGTVAOTVIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95058
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20852803
• LogD (pH = 7.4): 1.9106363
• Log P: 2.3812072
• 摩尔折射率: 98.8612 cm^3
• 极化性: 37.977085 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: 3.96
• LOG S: -3.51
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6