1-[(4-methylphenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 632747
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(Cc2ccc(Cn3nccc3)cc2)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H26N4O/c1-19-3-5-21(6-4-19)16-26-14-13-25(18-23(26)28)15-20-7-9-22(10-8-20)17-27-12-2-11-24-27/h2-12H,13-18H2,1H3
• InChIKey: LOTVJULRMHQYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.362278
• LogD (pH = 7.4): 3.2162404
• Log P: 3.251738
• 摩尔折射率: 123.5017 cm^3
• 极化性: 42.911495 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6