({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 783761
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNCc2cn(nc2)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNCc1cnn(c1)C
• InChI: InChI=1S/C22H28N6O/c1-26-17-18(15-25-26)14-23-16-19-6-5-9-24-22(19)28-12-10-27(11-13-28)20-7-3-4-8-21(20)29-2/h3-9,15,17,23H,10-14,16H2,1-2H3
• InChIKey: WVNYGSLVHVDBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36645576
• LogD (pH = 7.4): 2.131128
• Log P: 2.7493253
• 摩尔折射率: 128.419 cm^3
• 极化性: 43.826202 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.88
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 6