1-ethyl-4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 494185
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(c2c(C)cccc2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-3-21-11-12-23(20(26)19(21)25)14-18(24)22-10-6-8-16(13-22)17-9-5-4-7-15(17)2/h4-5,7,9,16H,3,6,8,10-14H2,1-2H3
• InChIKey: IMCWKHZFPOWLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.452595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1833076
• LogD (pH = 7.4): 1.1833076
• Log P: 1.1833076
• 摩尔折射率: 99.8994 cm^3
• 极化性: 38.212646 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4