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

• ChemBase编号: 629757
• 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)NCCOC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C17H24FN3O4/c1-24-8-6-19-16(22)10-15-17(23)20-5-7-21(15)11-12-3-4-13(25-2)9-14(12)18/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: ANVJHMLPUMCHNZ-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-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -0.47
• 极化表面积: 79.9 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.18692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30853775
• LogD (pH = 7.4): -0.08419259
• Log P: -0.08042465
• 摩尔折射率: 90.4065 cm^3
• 极化性: 34.91809 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8