2-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidine-1-carbonyl]benzonitrile

• ChemBase编号: 397398
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H21N3O2/c1-16-6-7-17-14-19(8-9-21(17)25-16)23(28)10-12-26(13-11-23)22(27)20-5-3-2-4-18(20)15-24/h2-9,14,28H,10-13H2,1H3
• InChIKey: BIRQQURBHNYLOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.960064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2409658
• LogD (pH = 7.4): 2.3805437
• Log P: 2.3826606
• 摩尔折射率: 107.3907 cm^3
• 极化性: 42.06719 Å^3
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.29
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2