methyl 5-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoate

• ChemBase编号: 426472
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN(C(=O)CCCC(=O)OC)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: COC(=O)CCCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O4/c1-14-7-8-16(11-15(14)2)12-20-9-10-21(13-18(20)23)17(22)5-4-6-19(24)25-3/h7-8,11H,4-6,9-10,12-13H2,1-3H3
• InChIKey: HQWVSYOYNLIOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-5-oxopentanoate
• 别名: methyl 5-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.530573
• LogD (pH = 7.4): 1.530573
• Log P: 1.530573
• 摩尔折射率: 94.9489 cm^3
• 极化性: 36.58575 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7