methyl 4-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase编号: 499127
• 分子式: C19H26FN3O5
• 平均质量: 395.4252432
• 单一同位素质量: 395.18564917
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H26FN3O5/c1-27-14-6-5-13(15(20)10-14)12-23-9-8-22-19(26)16(23)11-17(24)21-7-3-4-18(25)28-2/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: BRDBVMDOUAHMAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC传统名: methyl 4-(2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• 别名: methyl 4-({[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 13.088546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11201179
• LogD (pH = 7.4): 0.11233291
• Log P: 0.11610216
• 摩尔折射率: 99.6711 cm^3
• 极化性: 38.703735 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.51
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8