methyl N-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)carbamate

• ChemBase编号: 387714
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)OC)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O4/c1-12-4-5-14(8-13(12)2)10-19-6-7-20(11-16(19)22)15(21)9-18-17(23)24-3/h4-5,8H,6-7,9-11H2,1-3H3,(H,18,23)
• InChIKey: ZDQUAQUSQAFPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)carbamate
• IUPAC传统名: methyl N-(2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)carbamate
• 别名: methyl {2-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.463719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6292555
• LogD (pH = 7.4): 0.6292552
• Log P: 0.6292555
• 摩尔折射率: 89.1126 cm^3
• 极化性: 34.06779 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5