2-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 387825
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-16-6-7-19(28-16)15-25-10-9-24(14-18(25)8-11-26)13-17-12-22(27)20-4-2-3-5-21(20)23-17/h2-7,12,18,26H,8-11,13-15H2,1H3,(H,23,27)
• InChIKey: TVRVZYOULGILBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.060566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.030742148
• LogD (pH = 7.4): 1.6888394
• Log P: 2.1112292
• 摩尔折射率: 109.0119 cm^3
• 极化性: 43.44749 Å^3
• 极化表面积: 72.97 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: 6
• 质子供体: 2
• Log P: 3.62
• LOG S: -2.07
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6