6-methyl-2-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 365580
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c12c(nc(cc1O)CN1CCC(CC1)c1ccncc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H23N3O/c1-15-2-3-20-19(12-15)21(25)13-18(23-20)14-24-10-6-17(7-11-24)16-4-8-22-9-5-16/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3,(H,23,25)
• InChIKey: BHLWZNXIIDCTMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.26234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2918843
• LogD (pH = 7.4): 3.0419068
• Log P: 3.417142
• 摩尔折射率: 99.6506 cm^3
• 极化性: 39.82686 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.03
• LOG S: -1.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3