2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 484653
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C26H33N3O3/c1-18-19(2)26(32-3)9-8-20(18)15-29-12-11-28(17-22(29)10-13-30)16-21-14-25(31)23-6-4-5-7-24(23)27-21/h4-9,14,22,30H,10-13,15-17H2,1-3H3,(H,27,31)
• InChIKey: YYGFLIPPKVQDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.125121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2237555
• LogD (pH = 7.4): 2.9727767
• Log P: 3.7205927
• 摩尔折射率: 128.0169 cm^3
• 极化性: 50.88787 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -2.59
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 6