ethyl 4-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 444216
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H34N4O5/c1-5-32-23(30)26-12-10-25(11-13-26)21(28)14-19-22(29)24-8-9-27(19)15-18-6-7-20(31-4)17(3)16(18)2/h6-7,19H,5,8-15H2,1-4H3,(H,24,29)
• InChIKey: RHKKNUVUMYCTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.900315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.042351007
• LogD (pH = 7.4): 1.0675635
• Log P: 1.1244807
• 摩尔折射率: 120.8192 cm^3
• 极化性: 46.58828 Å^3
• 极化表面积: 91.42 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.21
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4