methyl 2-(2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamido)acetate

• ChemBase编号: 707688
• 分子式: C17H22FN3O4
• 平均质量: 351.3726832
• 单一同位素质量: 351.15943442
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C17H22FN3O4/c1-20(11-16(23)25-2)15(22)9-14-17(24)19-7-8-21(14)10-12-5-3-4-6-13(12)18/h3-6,14H,7-11H2,1-2H3,(H,19,24)
• InChIKey: XGTNFCQHMWIPMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4829293
• LogD (pH = 7.4): -0.038234226
• Log P: -0.02822445
• 摩尔折射率: 88.6502 cm^3
• 极化性: 34.32674 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: 1.87
• LOG S: -0.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6