3-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidin-4-yl}benzonitrile

• ChemBase编号: 777881
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c(nc(cc1O)CN1CCC(c3cc(C#N)ccc3)CC1)ccc(c2)C
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H23N3O/c1-16-5-6-22-21(11-16)23(27)13-20(25-22)15-26-9-7-18(8-10-26)19-4-2-3-17(12-19)14-24/h2-6,11-13,18H,7-10,15H2,1H3,(H,25,27)
• InChIKey: QKHHJFAAUIWIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidin-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidin-4-yl}benzonitrile
• 别名: 3-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperidin-4-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.265527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.417113
• LogD (pH = 7.4): 4.0782733
• Log P: 4.4909105
• 摩尔折射率: 107.5291 cm^3
• 极化性: 42.562996 Å^3
• 极化表面积: 60.15 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: 3.96
• LOG S: -4.45
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3