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

• ChemBase编号: 565347
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H26FN3O3/c1-15-7-8-18(23)11-17(15)13-25-21(27)12-19-22(28)24-9-10-26(19)14-16-5-3-4-6-20(16)29-2/h3-8,11,19H,9-10,12-14H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: DOKCYTNSAATANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.448881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5479043
• LogD (pH = 7.4): 2.185503
• Log P: 2.2044454
• 摩尔折射率: 109.0168 cm^3
• 极化性: 41.817757 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: 3.33
• LOG S: -1.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6