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

• ChemBase编号: 666342
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nc3c(nc2C)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H24N6O/c1-13-17(21-16-6-4-3-5-15(16)20-13)11-25-9-7-14(8-10-25)19-23-22-18(12-26)24(19)2/h3-6,14,26H,7-12H2,1-2H3
• InChIKey: VUNBKFZOGIHPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (4-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methanol
• 别名: (4-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-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): -1.7914356
• LogD (pH = 7.4): -0.11649388
• Log P: 0.29665518
• 摩尔折射率: 100.5099 cm^3
• 极化性: 39.332123 Å^3
• 极化表面积: 79.96 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: 1
• Log P: 0.41
• LOG S: -1.11
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4