3-[2-(azepan-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 734887
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1CCCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)16-8-4-3-7-15(16)14-26-12-9-24-19(28)17(26)13-18(27)25-10-5-1-2-6-11-25/h3-4,7-8,17H,1-2,5-6,9-14H2,(H,24,28)
• InChIKey: GAFZPQVOZCIZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(azepan-1-yl)-2-oxoethyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(1-azepanyl)-2-oxoethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.782149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0203588
• LogD (pH = 7.4): 2.3710167
• Log P: 2.3779795
• 摩尔折射率: 100.2968 cm^3
• 极化性: 37.824116 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: 3.6
• LOG S: -2.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4