2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 644565
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(CN(Cc2ccc(Oc3ncccn3)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C23H28N4O3/c1-18-3-6-22(29-18)17-27-13-12-26(16-20(27)9-14-28)15-19-4-7-21(8-5-19)30-23-24-10-2-11-25-23/h2-8,10-11,20,28H,9,12-17H2,1H3
• InChIKey: GWLDZMLPKZMHBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[4-(pyrimidin-2-yloxy)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[4-(2-pyrimidinyloxy)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033979807
• LogD (pH = 7.4): 1.7887917
• Log P: 2.4312308
• 摩尔折射率: 116.483 cm^3
• 极化性: 44.767155 Å^3
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -1.74
• 极化表面积: 74.86 Å^2
• 可自由旋转的化学键: 8