5,8-dimethyl-2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 487823
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(c(cc(n1)CN1CCC(c3n(cnn3)C)CC1)O)c(ccc2C)C
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H25N5O/c1-13-4-5-14(2)19-18(13)17(26)10-16(22-19)11-25-8-6-15(7-9-25)20-23-21-12-24(20)3/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,22,26)
• InChIKey: PXXVRFCRRWKFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.363036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66590875
• LogD (pH = 7.4): 2.1782742
• Log P: 2.414568
• 摩尔折射率: 104.3677 cm^3
• 极化性: 40.13736 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.94
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3