methyl 4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase编号: 675675
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCC(=O)OC
• InChI: InChI=1S/C20H29N3O5/c1-3-28-17-8-5-4-7-15(17)14-23-12-11-22-20(26)16(23)13-18(24)21-10-6-9-19(25)27-2/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: BWILADGAKZPXIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-({[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.937567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27073616
• LogD (pH = 7.4): 0.31414324
• Log P: 0.33020818
• 摩尔折射率: 104.2033 cm^3
• 极化性: 40.802147 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.19
• LOG S: -1.06
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8