3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-6-methylquinolin-2-ol

• ChemBase编号: 705215
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2c(nc3c(c2)cc(cc3)C)O)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cc2cc(C)ccc2nc1O
• InChI: InChI=1S/C19H24N6O/c1-13-2-3-18-14(8-13)9-15(19(26)21-18)11-24-6-4-17(5-7-24)25-12-16(10-20)22-23-25/h2-3,8-9,12,17H,4-7,10-11,20H2,1H3,(H,21,26)
• InChIKey: QNZKNZRAHCYWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-6-methylquinolin-2-ol
• IUPAC传统名: 3-({4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-6-methylquinolin-2-ol
• 别名: 3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-6-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.8753605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.803525
• LogD (pH = 7.4): -0.5265197
• Log P: 1.8448775
• 摩尔折射率: 112.5902 cm^3
• 极化性: 39.969624 Å^3
• 极化表面积: 93.09 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.52
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4