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

• ChemBase编号: 739540
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNCc2oc(cc2)CO)cccn1
• Canonical SMILES: OCc1ccc(o1)CNCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28N4O2/c1-18-5-2-3-7-22(18)26-11-13-27(14-12-26)23-19(6-4-10-25-23)15-24-16-20-8-9-21(17-28)29-20/h2-10,24,28H,11-17H2,1H3
• InChIKey: AJUWJYSNKMRLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[({2-[4-(2-methylphenyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4731951
• LogD (pH = 7.4): 2.996286
• Log P: 3.205456
• 摩尔折射率: 117.1779 cm^3
• 极化性: 43.82381 Å^3
• 极化表面积: 64.77 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.31
• 极化表面积: 64.77 Å^2
• 可自由旋转的化学键: 7