4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 643848
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3C)C)CC1)N(C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-9-14(2)18-16(10-13)17(24)11-15(20-18)12-22-5-7-23(8-6-22)19(25)21(3)4/h9-11H,5-8,12H2,1-4H3,(H,20,24)
• InChIKey: PAFBMJLUYXYULA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5362835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.830616
• LogD (pH = 7.4): 2.0606024
• Log P: 2.064867
• 摩尔折射率: 98.8545 cm^3
• 极化性: 38.947704 Å^3
• 极化表面积: 59.91 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: 2.77
• LOG S: -4.06
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2