1-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione

• ChemBase编号: 726808
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(c2ccc(cc2)Cl)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-2-21-10-11-23(19(26)18(21)25)13-17(24)22-9-3-4-15(12-22)14-5-7-16(20)8-6-14/h5-8,15H,2-4,9-13H2,1H3
• InChIKey: DTPHQRWGJWLZDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione
• IUPAC传统名: 1-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-2,3-dione
• 别名: 1-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-4-ethylpiperazine-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): 1.2739309
• LogD (pH = 7.4): 1.2739309
• Log P: 1.2739309
• 摩尔折射率: 99.663 cm^3
• 极化性: 38.350677 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: 1.18
• LOG S: -2.96
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4