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

• ChemBase编号: 817766
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCCn1cccn1
• InChI: InChI=1S/C18H22FN5O2/c19-15-5-2-1-4-14(15)13-23-10-7-21-18(26)16(23)12-17(25)20-8-11-24-9-3-6-22-24/h1-6,9,16H,7-8,10-13H2,(H,20,25)(H,21,26)
• InChIKey: BURFXMPJTIBJFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.241314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.051992297
• LogD (pH = 7.4): 0.3454209
• Log P: 0.35380304
• 摩尔折射率: 105.8922 cm^3
• 极化性: 36.22616 Å^3
• 极化表面积: 79.26 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: 1.62
• LOG S: -1.54
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7