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

• ChemBase编号: 829091
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCn1cccn1
• InChI: InChI=1S/C19H24FN5O2/c20-16-5-3-15(4-6-16)14-24-12-9-22-19(27)17(24)13-18(26)21-7-1-10-25-11-2-8-23-25/h2-6,8,11,17H,1,7,9-10,12-14H2,(H,21,26)(H,22,27)
• InChIKey: JCQOIIQDPIJLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11080025
• LogD (pH = 7.4): 0.40110248
• Log P: 0.41376278
• 摩尔折射率: 110.7576 cm^3
• 极化性: 38.058636 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.79
• LOG S: -1.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8