2-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase编号: 632148
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C17H22F3N5O/c1-24-8-5-12(6-9-24)10-14-22-15(25(23-14)11-17(18,19)20)13-4-3-7-21-16(13)26-2/h3-4,7,12H,5-6,8-11H2,1-2H3
• InChIKey: BZALSLYUCSJTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyridine
• IUPAC传统名: 2-methoxy-3-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 2-methoxy-3-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21810913
• LogD (pH = 7.4): 1.4693877
• Log P: 2.995927
• 摩尔折射率: 114.2328 cm^3
• 极化性: 34.623184 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.74
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6