(5-{[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 375968
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2oc(cc2)CO)cccn1
• Canonical SMILES: OCc1ccc(o1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N5O2/c27-16-19-7-6-18(28-19)15-22-14-17-4-3-9-24-21(17)26-12-10-25(11-13-26)20-5-1-2-8-23-20/h1-9,22,27H,10-16H2
• InChIKey: ARDHVTOAIZVHOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726118
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.52700216
• LogD (pH = 7.4): 1.8177577
• Log P: 2.0688195
• 摩尔折射率: 110.2933 cm^3
• 极化性: 41.16109 Å^3
• 极化表面积: 77.66 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: 2
• Log P: 0.41
• LOG S: -4.02
• 极化表面积: 77.66 Å^2
• 可自由旋转的化学键: 7