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

• ChemBase编号: 593168
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C16H22FN3O4/c1-24-12-3-2-11(13(17)8-12)10-20-6-4-19-16(23)14(20)9-15(22)18-5-7-21/h2-3,8,14,21H,4-7,9-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: IZLVCVRPOUOIHS-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}-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.112251
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9516649
• LogD (pH = 7.4): -0.7273204
• Log P: -0.72355115
• 摩尔折射率: 85.6553 cm^3
• 极化性: 33.02298 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.24
• LOG S: -1.93
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7