N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 865478
• 分子式: C18H25FN4O4
• 平均质量: 380.4139032
• 单一同位素质量: 380.18598352
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCNC(=O)C
• InChI: InChI=1S/C18H25FN4O4/c1-12(24)20-5-6-21-17(25)10-16-18(26)22-7-8-23(16)11-13-3-4-14(27-2)9-15(13)19/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: GRFZENICBURAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.092694
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2397002
• LogD (pH = 7.4): -1.0153555
• Log P: -1.0115863
• 摩尔折射率: 96.7566 cm^3
• 极化性: 37.29669 Å^3
• 极化表面积: 99.77 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: -1.63
• LOG S: -1.89
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8