2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase编号: 344330
• 分子式: C23H35FN4O4
• 平均质量: 450.5468032
• 单一同位素质量: 450.26423384
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCCCN1CCOCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCCCN1CCOCC1
• InChI: InChI=1S/C23H35FN4O4/c1-31-19-6-5-18(20(24)15-19)17-28-10-8-26-23(30)21(28)16-22(29)25-7-3-2-4-9-27-11-13-32-14-12-27/h5-6,15,21H,2-4,7-14,16-17H2,1H3,(H,25,29)(H,26,30)
• InChIKey: LKXKWJGXSBMDNT-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-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[5-(morpholin-4-yl)pentyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.2625675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6430464
• LogD (pH = 7.4): 0.29305637
• Log P: 0.788586
• 摩尔折射率: 120.5676 cm^3
• 极化性: 46.717735 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.16
• LOG S: -0.66
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10