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

• ChemBase编号: 564596
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)Cc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O4/c1-3-26-18(24)8-9-20-17(23)12-16-19(25)21-10-11-22(16)13-15-6-4-14(2)5-7-15/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)(H,21,25)
• InChIKey: ODCYUWWIRKNVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40418708
• LogD (pH = 7.4): 0.65089685
• Log P: 0.71263963
• 摩尔折射率: 98.0263 cm^3
• 极化性: 38.1906 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.27
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7