N-ethyl-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 413684
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CCn1cccn1
• InChI: InChI=1S/C20H26FN5O2/c1-2-24(12-13-26-10-3-8-23-26)19(27)14-18-20(28)22-9-11-25(18)15-16-4-6-17(21)7-5-16/h3-8,10,18H,2,9,11-15H2,1H3,(H,22,28)
• InChIKey: SAXVJSXOPZTSNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4156217
• LogD (pH = 7.4): 0.92186755
• Log P: 0.9342871
• 摩尔折射率: 115.5375 cm^3
• 极化性: 39.89201 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.64
• LOG S: -1.76
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7