1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-4-carbonitrile

• ChemBase编号: 460177
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c12c(nc(cc1O)CN1CCC(C#N)CC1)c(cc(c2)C)C
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H21N3O/c1-12-7-13(2)18-16(8-12)17(22)9-15(20-18)11-21-5-3-14(10-19)4-6-21/h7-9,14H,3-6,11H2,1-2H3,(H,20,22)
• InChIKey: BSDANLHTXOXJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-4-carbonitrile
• IUPAC传统名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-4-carbonitrile
• 别名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.537181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9835544
• LogD (pH = 7.4): 2.9574652
• Log P: 3.008106
• 摩尔折射率: 87.4243 cm^3
• 极化性: 34.62682 Å^3
• 极化表面积: 60.15 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: 2.73
• LOG S: -2.94
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2