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

• ChemBase编号: 479127
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C23H28FN3O4/c1-15-7-8-18(24)11-17(15)13-26-21(28)12-19-23(29)25-9-10-27(19)14-16-5-4-6-20(30-2)22(16)31-3/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: KMAALJKEGYCADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(5-fluoro-2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.345503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6296048
• LogD (pH = 7.4): 2.03803
• Log P: 2.0467741
• 摩尔折射率: 115.48 cm^3
• 极化性: 44.35533 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: 3.07
• LOG S: -1.81
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6