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

• ChemBase编号: 458975
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c1-33-21-7-3-6-20(11-21)30-16-18(14-28-30)13-27-23(31)12-22-24(32)26-8-9-29(22)15-17-4-2-5-19(25)10-17/h2-7,10-11,14,16,22H,8-9,12-13,15H2,1H3,(H,26,32)(H,27,31)
• InChIKey: WZUKMAQMUZLIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.256425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2912718
• LogD (pH = 7.4): 1.7657083
• Log P: 1.7768425
• 摩尔折射率: 122.3373 cm^3
• 极化性: 47.129665 Å^3
• 极化表面积: 88.49 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: 6
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.19
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7