methyl 2-(2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase编号: 445747
• 分子式: C19H27N3O6
• 平均质量: 393.43418
• 单一同位素质量: 393.1899856
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H27N3O6/c1-21(12-18(24)28-4)17(23)10-14-19(25)20-7-8-22(14)11-13-5-6-15(26-2)16(9-13)27-3/h5-6,9,14H,7-8,10-12H2,1-4H3,(H,20,25)
• InChIKey: LNZUQFQZVSPCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• IUPAC传统名: methyl 2-(2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate
• 别名: methyl N-{[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 13.695629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0565766
• LogD (pH = 7.4): -0.50089955
• Log P: -0.4862689
• 摩尔折射率: 101.3602 cm^3
• 极化性: 39.680954 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: 0.02
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6