2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-fluorophenyl)methyl]-N-methylacetamide

• ChemBase编号: 432630
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: C(C1N(Cc2c(cc(cc2)OC)OC)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H28FN3O4/c1-26(14-16-4-7-18(24)8-5-16)22(28)13-20-23(29)25-10-11-27(20)15-17-6-9-19(30-2)12-21(17)31-3/h4-9,12,20H,10-11,13-15H2,1-3H3,(H,25,29)
• InChIKey: JNZZHXDQQZAJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(4-fluorophenyl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-fluorobenzyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.44053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3004701
• LogD (pH = 7.4): 1.7469559
• Log P: 1.7570288
• 摩尔折射率: 115.3355 cm^3
• 极化性: 44.42877 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -0.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6