4-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 318815
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H25FN4O2/c1-16-4-3-5-17(10-16)13-28-9-8-27(15-22(28)29)14-19-12-25-26-23(19)18-6-7-21(30-2)20(24)11-18/h3-7,10-12H,8-9,13-15H2,1-2H3,(H,25,26)
• InChIKey: OKYGNESVIKJQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.471665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7656746
• LogD (pH = 7.4): 3.4027972
• Log P: 3.4216952
• 摩尔折射率: 115.1169 cm^3
• 极化性: 44.656784 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.2
• LOG S: -3.38
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5