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

• ChemBase编号: 593962
• 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)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCn1cccn1
• InChI: InChI=1S/C19H24FN5O2/c20-16-5-1-4-15(12-16)14-24-11-8-22-19(27)17(24)13-18(26)21-6-2-9-25-10-3-7-23-25/h1,3-5,7,10,12,17H,2,6,8-9,11,13-14H2,(H,21,26)(H,22,27)
• InChIKey: WLOUUMCOAMIPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.097858444
• LogD (pH = 7.4): 0.4016256
• Log P: 0.41376278
• 摩尔折射率: 110.7576 cm^3
• 极化性: 38.058624 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