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

• ChemBase编号: 452512
• 分子式: C17H21ClFN3O4
• 平均质量: 385.8177432
• 单一同位素质量: 385.12046207
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C17H21ClFN3O4/c1-21(10-16(24)26-2)15(23)8-14-17(25)20-5-6-22(14)9-11-3-4-12(19)7-13(11)18/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,25)
• InChIKey: UBSXQRSCVAVBIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.703709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41998127
• LogD (pH = 7.4): 0.57345414
• Log P: 0.5758202
• 摩尔折射率: 93.455 cm^3
• 极化性: 36.2732 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: 2.58
• LOG S: -0.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6