N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 379182
• 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)NC(CO)(CO)C)Cc1ccc(F)cc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)(CO)C
• InChI: InChI=1S/C17H24FN3O4/c1-17(10-22,11-23)20-15(24)8-14-16(25)19-6-7-21(14)9-12-2-4-13(18)5-3-12/h2-5,14,22-23H,6-11H2,1H3,(H,19,25)(H,20,24)
• InChIKey: LEOLLSZLFKUYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.47144
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3589586
• LogD (pH = 7.4): -0.9252545
• Log P: -0.91563815
• 摩尔折射率: 89.7928 cm^3
• 极化性: 34.79642 Å^3
• 极化表面积: 101.9 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: 4
• Log P: -0.99
• LOG S: -2.24
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7