3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one

• ChemBase编号: 539949
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(C(=O)N1CCN(c2c(ccc(c2)C)C)CC1)C1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C20H30N4O2/c1-4-22-8-7-21-20(26)18(22)14-19(25)24-11-9-23(10-12-24)17-13-15(2)5-6-16(17)3/h5-6,13,18H,4,7-12,14H2,1-3H3,(H,21,26)
• InChIKey: HUAFMRXXOFSDBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• 别名: 3-{2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl}-4-ethyl-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.224095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36445874
• LogD (pH = 7.4): 1.5224876
• Log P: 1.6026137
• 摩尔折射率: 104.3471 cm^3
• 极化性: 39.58282 Å^3
• 极化表面积: 55.89 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.89
• 极化表面积: 55.89 Å^2