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

• ChemBase编号: 519329
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n[nH]c1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H24FN5O2/c24-19-8-4-5-16(11-19)15-29-10-9-25-23(31)20(29)12-21(30)26-13-18-14-27-28-22(18)17-6-2-1-3-7-17/h1-8,11,14,20H,9-10,12-13,15H2,(H,25,31)(H,26,30)(H,27,28)
• InChIKey: WXMMHIDSFAXMRL-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-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.334982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7061517
• LogD (pH = 7.4): 2.1750414
• Log P: 2.1859548
• 摩尔折射率: 115.964 cm^3
• 极化性: 45.2688 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -2.14
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7