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

• ChemBase编号: 764972
• 分子式: C22H23F2N5
• 平均质量: 395.4483264
• 单一同位素质量: 395.1921522
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2cc(c(cc2)F)F)cccn1
• Canonical SMILES: Fc1ccc(cc1F)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H23F2N5/c23-19-7-6-17(14-20(19)24)15-25-16-18-4-3-9-27-22(18)29-12-10-28(11-13-29)21-5-1-2-8-26-21/h1-9,14,25H,10-13,15-16H2
• InChIKey: GBGKYBXGSMBJFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78212523
• LogD (pH = 7.4): 3.3804915
• Log P: 4.1413255
• 摩尔折射率: 111.6418 cm^3
• 极化性: 41.15454 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: 2.49
• LOG S: -5.49
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6