2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}quinolin-8-ol

• ChemBase编号: 858214
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1c2c(O)cccc2ccc1CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H29N3O/c1-19(2)11-16(12-20(3,4)22-19)23(5)13-15-10-9-14-7-6-8-17(24)18(14)21-15/h6-10,16,22,24H,11-13H2,1-5H3
• InChIKey: IFCURHWODYPBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}quinolin-8-ol
• 别名: 2-{[methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.293683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9257137
• LogD (pH = 7.4): 0.05584969
• Log P: 1.8407744
• 摩尔折射率: 98.2511 cm^3
• 极化性: 40.20224 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -3.33
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3