2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine

• ChemBase编号: 771923
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: c1(nnn(c1)C1CCN(c2nc3c(cc2C)c(ccc3C)F)CC1)C(N)(C)C
• Canonical SMILES: Cc1cc2c(F)ccc(c2nc1N1CCC(CC1)n1nnc(c1)C(N)(C)C)C
• InChI: InChI=1S/C21H27FN6/c1-13-5-6-17(22)16-11-14(2)20(24-19(13)16)27-9-7-15(8-10-27)28-12-18(25-26-28)21(3,4)23/h5-6,11-12,15H,7-10,23H2,1-4H3
• InChIKey: CLLAZPLUNURFCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-amine
• IUPAC传统名: 2-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-amine
• 别名: (1-{1-[1-(5-fluoro-3,8-dimethylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-1-methylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77988166
• LogD (pH = 7.4): 2.718751
• Log P: 4.0685835
• 摩尔折射率: 120.96 cm^3
• 极化性: 42.226185 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.5
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 9