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

• ChemBase编号: 461122
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: C(C1N(Cc2c(c(c(cc2)OC)C)C)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C20H29N3O5/c1-13-14(2)17(27-4)7-6-15(13)11-23-9-8-21-20(26)16(23)10-18(24)22(3)12-19(25)28-5/h6-7,16H,8-12H2,1-5H3,(H,21,26)
• InChIKey: YHPIZFWOPLGYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.959435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46046954
• LogD (pH = 7.4): 0.6302103
• Log P: 0.6982451
• 摩尔折射率: 104.9794 cm^3
• 极化性: 40.653477 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -0.48
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6