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

• ChemBase编号: 640210
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)N)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCC(=O)N
• InChI: InChI=1S/C17H23FN4O4/c1-26-12-3-2-11(13(18)8-12)10-22-7-6-21-17(25)14(22)9-16(24)20-5-4-15(19)23/h2-3,8,14H,4-7,9-10H2,1H3,(H2,19,23)(H,20,24)(H,21,25)
• InChIKey: AOMITXGKSMOSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3535092
• LogD (pH = 7.4): -1.1291641
• Log P: -1.1253957
• 摩尔折射率: 91.9692 cm^3
• 极化性: 35.471153 Å^3
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.68
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 8