N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 662580
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C21H26FN5O2/c1-14-11-15(2)26-19(25-14)7-8-23-20(28)12-18-21(29)24-9-10-27(18)13-16-5-3-4-6-17(16)22/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,23,28)(H,24,29)
• InChIKey: NDFMELXLNFCHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.076199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6313218
• LogD (pH = 7.4): 1.0294111
• Log P: 1.0378075
• 摩尔折射率: 107.5698 cm^3
• 极化性: 41.13654 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.78
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7