1-[(3-methylphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 841485
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-18-6-5-7-19(14-18)16-25-10-12-26(13-11-25)17-21-15-23-24-22(21)20-8-3-2-4-9-20/h2-9,14-15H,10-13,16-17H2,1H3,(H,23,24)
• InChIKey: OPYBJBJFANHNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.475441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5144854
• LogD (pH = 7.4): 3.276278
• Log P: 4.3369164
• 摩尔折射率: 108.7562 cm^3
• 极化性: 42.93182 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.21
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5