2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

• ChemBase编号: 347701
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)C)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C23H28FN3O4/c1-15-4-6-18(24)10-17(15)13-26-22(28)12-20-23(29)25-8-9-27(20)14-16-5-7-19(30-2)11-21(16)31-3/h4-7,10-11,20H,8-9,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: GYYWEXJHNJEABR-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-[(5-fluoro-2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(5-fluoro-2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.234489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6375263
• LogD (pH = 7.4): 2.0382812
• Log P: 2.0467741
• 摩尔折射率: 115.48 cm^3
• 极化性: 44.353836 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 3.42
• LOG S: -1.68
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6