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

• ChemBase编号: 668667
• 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(CNCc2ncccc2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C23H27N5/c1-19-7-2-3-10-22(19)27-13-15-28(16-14-27)23-20(8-6-12-26-23)17-24-18-21-9-4-5-11-25-21/h2-12,24H,13-18H2,1H3
• InChIKey: HHUPXLFJFXAESC-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-2-ylmethyl)amine
• IUPAC传统名: ({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-2-ylmethyl)amine
• 别名: ({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0596437
• LogD (pH = 7.4): 3.6189656
• Log P: 3.8563573
• 摩尔折射率: 115.4145 cm^3
• 极化性: 43.635414 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: -4.82
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6