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

• ChemBase编号: 822758
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3cc(C#N)ccc3)CC1)ccc(c2)C
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H24N4O/c1-17-5-6-22-21(11-17)23(28)13-20(25-22)16-27-9-7-26(8-10-27)15-19-4-2-3-18(12-19)14-24/h2-6,11-13H,7-10,15-16H2,1H3,(H,25,28)
• InChIKey: XUVZUCQIKIEHIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.254264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9920961
• LogD (pH = 7.4): 3.5307276
• Log P: 3.7913141
• 摩尔折射率: 111.4062 cm^3
• 极化性: 44.159912 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.38
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4