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

• ChemBase编号: 582948
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)OC)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O4/c1-24-15(22)9-19-14(21)8-13-16(23)18-6-7-20(13)10-11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,23)(H,19,21)
• InChIKey: ABQRXIXQHGYVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.88674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79740006
• LogD (pH = 7.4): -0.26545885
• Log P: -0.25190052
• 摩尔折射率: 83.7535 cm^3
• 极化性: 32.5015 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.33
• LOG S: -1.09
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6