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

• ChemBase编号: 679460
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: n1c2c(cc(C3(CCN(Cc4cc(C#N)ccc4)CC3)O)cc2)ccc1C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H23N3O/c1-17-5-6-20-14-21(7-8-22(20)25-17)23(27)9-11-26(12-10-23)16-19-4-2-3-18(13-19)15-24/h2-8,13-14,27H,9-12,16H2,1H3
• InChIKey: MKTZGKOCIAGLQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31359875
• LogD (pH = 7.4): 2.1808531
• Log P: 3.026065
• 摩尔折射率: 107.0616 cm^3
• 极化性: 42.653187 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: 2.0
• LOG S: -2.77
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 3