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

• ChemBase编号: 612012
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1cc(F)ccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)(C)C
• InChI: InChI=1S/C17H24FN3O3/c1-17(2,11-22)20-15(23)9-14-16(24)19-6-7-21(14)10-12-4-3-5-13(18)8-12/h3-5,8,14,22H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,23)
• InChIKey: PKLNCZNDLDXVPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.483533
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30061412
• LogD (pH = 7.4): 0.12204609
• Log P: 0.1312718
• 摩尔折射率: 88.2491 cm^3
• 极化性: 34.130943 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.54
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6