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

• ChemBase编号: 593669
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(COc2ccc(cc2)C)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O4/c1-3-22-11-12-24(21(27)20(22)26)14-19(25)23-10-4-5-17(13-23)15-28-18-8-6-16(2)7-9-18/h6-9,17H,3-5,10-15H2,1-2H3
• InChIKey: GCAVVCMODCYJJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.455076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9885334
• LogD (pH = 7.4): 0.9885334
• Log P: 0.9885334
• 摩尔折射率: 105.8942 cm^3
• 极化性: 40.74843 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.56
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6