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

• ChemBase编号: 382306
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1c(cc(cc1)OC)F
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C17H24FN3O4/c1-25-13-4-3-12(14(18)9-13)11-21-7-6-20-17(24)15(21)10-16(23)19-5-2-8-22/h3-4,9,15,22H,2,5-8,10-11H2,1H3,(H,19,23)(H,20,24)
• InChIKey: JVAWDMUZHNFIBK-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(3-hydroxypropyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.188711
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8917047
• LogD (pH = 7.4): -0.66735935
• Log P: -0.66359144
• 摩尔折射率: 90.5207 cm^3
• 极化性: 34.84917 Å^3
• 极化表面积: 90.9 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: -0.94
• LOG S: -2.28
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8