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

• ChemBase编号: 478971
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(nc(cc1O)CN1CCC(N3CCN(CC3)CC)CC1)ccc(c2)C
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H32N4O/c1-3-24-10-12-26(13-11-24)19-6-8-25(9-7-19)16-18-15-22(27)20-14-17(2)4-5-21(20)23-18/h4-5,14-15,19H,3,6-13,16H2,1-2H3,(H,23,27)
• InChIKey: UQHUSMIJULYBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.378843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9891093
• LogD (pH = 7.4): 0.960912
• Log P: 2.3084204
• 摩尔折射率: 111.2717 cm^3
• 极化性: 44.58624 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.13
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4