ethyl 3-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate

• ChemBase编号: 522295
• 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)NCCC(=O)OCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H29N3O5/c1-4-28-19(25)7-8-21-18(24)12-16-20(26)22-9-10-23(16)13-15-5-6-17(27-3)14(2)11-15/h5-6,11,16H,4,7-10,12-13H2,1-3H3,(H,21,24)(H,22,26)
• InChIKey: MAFRPWNAKJECHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• IUPAC传统名: ethyl 3-(2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• 别名: ethyl N-{[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.7573185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.31296125
• LogD (pH = 7.4): 0.52134997
• Log P: 0.55496836
• 摩尔折射率: 104.4895 cm^3
• 极化性: 40.7281 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -2.26
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7