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

• ChemBase编号: 474787
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)C)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H30FN3O3/c1-15-5-7-20(25)11-19(15)13-27-23(29)12-21-24(30)26-9-10-28(21)14-18-6-8-22(31-4)17(3)16(18)2/h5-8,11,21H,9-10,12-14H2,1-4H3,(H,26,30)(H,27,29)
• InChIKey: XSLXVMCGLHNQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(5-fluoro-2-methylbenzyl)-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.476667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1408522
• LogD (pH = 7.4): 3.173223
• Log P: 3.2312882
• 摩尔折射率: 119.0992 cm^3
• 极化性: 45.34134 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6