1-[(3-methylphenyl)methyl]-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

• ChemBase编号: 840704
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: n1(c(ccn1)CN1CCN(Cc2cc(ccc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H26N4/c1-19-6-5-7-20(16-19)17-24-12-14-25(15-13-24)18-22-10-11-23-26(22)21-8-3-2-4-9-21/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: VXJRVPGKDWGWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[(2-phenylpyrazol-3-yl)methyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.44886
• LogD (pH = 7.4): 3.2208843
• Log P: 4.0054765
• 摩尔折射率: 108.5438 cm^3
• 极化性: 42.218975 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 2.81
• LOG S: -3.12
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5