2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 393101
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H26FN5O3/c1-33-19-8-7-17(20(25)11-19)15-30-10-9-26-24(32)21(30)12-22(31)27-13-18-14-28-29-23(18)16-5-3-2-4-6-16/h2-8,11,14,21H,9-10,12-13,15H2,1H3,(H,26,32)(H,27,31)(H,28,29)
• InChIKey: LRBLUMSFOOKAPX-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-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.131268
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8177195
• LogD (pH = 7.4): 2.0248802
• Log P: 2.0282836
• 摩尔折射率: 122.4272 cm^3
• 极化性: 47.79386 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.92
• LOG S: -1.77
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7