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

• ChemBase编号: 507429
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O4/c1-2-26-17(24)7-8-20-16(23)11-15-18(25)21-9-10-22(15)12-13-3-5-14(19)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,23)(H,21,25)
• InChIKey: FNAWCDBIYDEBIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.233042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18250796
• LogD (pH = 7.4): 0.3292569
• Log P: 0.34192017
• 摩尔折射率: 93.2015 cm^3
• 极化性: 36.15405 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: 2.14
• LOG S: -2.09
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7