6-methyl-2-({[2-(1-propylpiperidin-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 845137
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c12c(nc(cc1O)CNCCC1CCN(CC1)CCC)ccc(c2)C
• Canonical SMILES: CCCN1CCC(CC1)CCNCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C21H31N3O/c1-3-10-24-11-7-17(8-12-24)6-9-22-15-18-14-21(25)19-13-16(2)4-5-20(19)23-18/h4-5,13-14,17,22H,3,6-12,15H2,1-2H3,(H,23,25)
• InChIKey: QCDHZNCBMOJESH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[2-(1-propylpiperidin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[2-(1-propylpiperidin-4-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({[2-(1-propylpiperidin-4-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.537684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3012896
• LogD (pH = 7.4): 0.40704888
• Log P: 3.2160676
• 摩尔折射率: 103.9469 cm^3
• 极化性: 41.961697 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -4.38
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7