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

• ChemBase编号: 422689
• 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(C)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC(C)C
• InChI: InChI=1S/C17H24FN3O3/c1-11(2)20-16(22)9-15-17(23)19-6-7-21(15)10-12-4-5-13(24-3)8-14(12)18/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: BRBKGVUAXHZPGF-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropylacetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 13.2522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5309628
• LogD (pH = 7.4): 0.73656267
• Log P: 0.73993385
• 摩尔折射率: 88.5304 cm^3
• 极化性: 34.18435 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.94
• LOG S: -0.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4