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

• ChemBase编号: 519968
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)C
• InChI: InChI=1S/C18H25N3O4/c1-13-4-6-14(7-5-13)11-21-9-8-19-18(24)15(21)10-16(22)20(2)12-17(23)25-3/h4-7,15H,8-12H2,1-3H3,(H,19,24)
• InChIKey: IDIIKSRJGPWQIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82656205
• LogD (pH = 7.4): 0.27283084
• Log P: 0.342495
• 摩尔折射率: 93.475 cm^3
• 极化性: 36.354866 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -0.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6