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

• ChemBase编号: 615155
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N
• InChI: InChI=1S/C14H18FN3O3/c1-21-10-3-2-9(11(15)6-10)8-18-5-4-17-14(20)12(18)7-13(16)19/h2-3,6,12H,4-5,7-8H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: VRYAYSGGNCSPJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.020952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48731813
• LogD (pH = 7.4): -0.2609412
• Log P: -0.2571252
• 摩尔折射率: 74.4663 cm^3
• 极化性: 28.69858 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.61
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5