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

• ChemBase编号: 753365
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nnn(c1)C1CCN(c2c3c(nc(c2)C)cccc3)CC1)C(O)(C)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)n2nnc(c2)C(O)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-14-12-18(16-6-4-5-7-17(16)21-14)24-10-8-15(9-11-24)25-13-19(22-23-25)20(2,3)26/h4-7,12-13,15,26H,8-11H2,1-3H3
• InChIKey: KHIOPGZQMMXHKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7527152
• LogD (pH = 7.4): 1.348548
• Log P: 2.5428333
• 摩尔折射率: 113.2817 cm^3
• 极化性: 39.90484 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3