1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol

• ChemBase编号: 713299
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)CCO)N1CC(O)CCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C22H32N4O2/c1-17-4-5-21-18(13-17)14-19(15-25-9-7-24(8-10-25)11-12-27)22(23-21)26-6-2-3-20(28)16-26/h4-5,13-14,20,27-28H,2-3,6-12,15-16H2,1H3
• InChIKey: NPSJCZWHLOAORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methylquinolin-2-yl)piperidin-3-ol
• 别名: 1-(3-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.794592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2573662
• LogD (pH = 7.4): 1.5285127
• Log P: 2.2207
• 摩尔折射率: 114.1512 cm^3
• 极化性: 44.78442 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -0.5
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 5