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

• ChemBase编号: 573889
• 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)NCC1CCCCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCC1CCCCC1
• InChI: InChI=1S/C20H27F2N3O2/c21-16-8-4-7-15(19(16)22)13-25-10-9-23-20(27)17(25)11-18(26)24-12-14-5-2-1-3-6-14/h4,7-8,14,17H,1-3,5-6,9-13H2,(H,23,27)(H,24,26)
• InChIKey: JSYGNQPLSGHKLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.914287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.257805
• LogD (pH = 7.4): 2.3794081
• Log P: 2.3812072
• 摩尔折射率: 98.8612 cm^3
• 极化性: 37.97711 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: 3.76
• LOG S: -2.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6