2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]propan-1-ol

• ChemBase编号: 325989
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(CO)C)cccn1
• Canonical SMILES: OCC(NCc1cccnc1N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H28N4O/c1-16-6-3-4-8-19(16)23-10-12-24(13-11-23)20-18(7-5-9-21-20)14-22-17(2)15-25/h3-9,17,22,25H,10-15H2,1-2H3
• InChIKey: GIVHMQXJSJOQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]propan-1-ol
• IUPAC传统名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]propan-1-ol
• 别名: 2-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.128802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.111444615
• LogD (pH = 7.4): 1.8068566
• Log P: 2.9945579
• 摩尔折射率: 104.1921 cm^3
• 极化性: 39.222546 Å^3
• 极化表面积: 51.63 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: 2
• Log P: 2.13
• LOG S: -2.49
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 6