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

• ChemBase编号: 826262
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2c(cc(cc2)OC)F)CCNC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(C(C)C)C
• InChI: InChI=1S/C18H26FN3O3/c1-12(2)21(3)17(23)10-16-18(24)20-7-8-22(16)11-13-5-6-14(25-4)9-15(13)19/h5-6,9,12,16H,7-8,10-11H2,1-4H3,(H,20,24)
• InChIKey: UTNXEAAOAXQTMI-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-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.335437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72602636
• LogD (pH = 7.4): 0.9596412
• Log P: 0.9636099
• 摩尔折射率: 93.4271 cm^3
• 极化性: 36.01608 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.14
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6