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

• ChemBase编号: 566805
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC1CCOCC1
• InChI: InChI=1S/C20H28FN3O4/c1-27-16-3-2-15(17(21)10-16)13-24-7-6-22-20(26)18(24)11-19(25)23-12-14-4-8-28-9-5-14/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: MWUAUMBUUURTNI-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-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.298879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16022527
• LogD (pH = 7.4): 0.38457137
• Log P: 0.3883377
• 摩尔折射率: 102.6565 cm^3
• 极化性: 39.69222 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.35
• LOG S: -1.21
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6