({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 791975
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNCc2ccncc2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNCc1ccncc1
• InChI: InChI=1S/C23H27N5/c1-19-5-2-3-7-22(19)27-13-15-28(16-14-27)23-21(6-4-10-26-23)18-25-17-20-8-11-24-12-9-20/h2-12,25H,13-18H2,1H3
• InChIKey: QKJHTOIBHCXVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• 别名: ({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2007415
• LogD (pH = 7.4): 2.9775584
• Log P: 3.7748854
• 摩尔折射率: 115.9367 cm^3
• 极化性: 43.634296 Å^3
• 极化表面积: 44.29 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: 1
• Log P: 2.23
• LOG S: -4.56
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6