1-{2-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 820463
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)CCCCC2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)CN1CCCCCC1=O)c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-8-5-6-9-17(15)23-12-16(2)22(14-20(23)26)19(25)13-21-11-7-3-4-10-18(21)24/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3
• InChIKey: RFMSNIBEULLFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[2-methyl-4-(2-methylphenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}-2-azepanone

理论计算性质

JChem

• Acid pKa: 15.288054
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1864196
• LogD (pH = 7.4): 1.1864196
• Log P: 1.1864197
• 摩尔折射率: 99.0256 cm^3
• 极化性: 38.201946 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.71
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3