2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 818614
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncncc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ccncn1
• InChI: InChI=1S/C19H22FN5O3/c1-28-15-3-2-13(16(20)8-15)11-25-7-6-22-19(27)17(25)9-18(26)23-10-14-4-5-21-12-24-14/h2-5,8,12,17H,6-7,9-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: ITUXFWUKASADRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.845128
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35753497
• LogD (pH = 7.4): -0.15434226
• Log P: -0.15101449
• 摩尔折射率: 100.1177 cm^3
• 极化性: 38.33154 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.01
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6