(5-{1-[(8-methoxyquinolin-2-yl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 778463
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)c1nnc(n1C)CO
• InChI: InChI=1S/C20H25N5O2/c1-24-18(13-26)22-23-20(24)15-8-10-25(11-9-15)12-16-7-6-14-4-3-5-17(27-2)19(14)21-16/h3-7,15,26H,8-13H2,1-2H3
• InChIKey: VOHACKBEQSCDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1880816
• LogD (pH = 7.4): 0.46405682
• Log P: 0.8394358
• 摩尔折射率: 104.9105 cm^3
• 极化性: 40.97751 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.29
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5