ethyl 3-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate

• ChemBase编号: 649529
• 分子式: C18H23ClFN3O4
• 平均质量: 399.8443232
• 单一同位素质量: 399.13611213
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)Cc1c(Cl)cccc1F
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O4/c1-2-27-17(25)6-7-21-16(24)10-15-18(26)22-8-9-23(15)11-12-13(19)4-3-5-14(12)20/h3-5,15H,2,6-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: PFTVHBVYHBZFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• IUPAC传统名: ethyl 3-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)propanoate
• 别名: ethyl N-{[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 12.572167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8579124
• LogD (pH = 7.4): 0.944728
• Log P: 0.9459649
• 摩尔折射率: 98.0063 cm^3
• 极化性: 38.095364 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: 2.85
• LOG S: -2.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7