2,6-dimethoxy-3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 586161
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(n(nc(n1)CCOC)C1CCN(CC1)C)c1c(nc(cc1)OC)OC
• Canonical SMILES: COCCc1nc(n(n1)C1CCN(CC1)C)c1ccc(nc1OC)OC
• InChI: InChI=1S/C18H27N5O3/c1-22-10-7-13(8-11-22)23-17(19-15(21-23)9-12-24-2)14-5-6-16(25-3)20-18(14)26-4/h5-6,13H,7-12H2,1-4H3
• InChIKey: DZAFFUFBTOONDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 2,6-dimethoxy-3-[5-(2-methoxyethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 2,6-dimethoxy-3-[3-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3704149
• LogD (pH = 7.4): 0.3085038
• Log P: 1.8586874
• 摩尔折射率: 121.8619 cm^3
• 极化性: 38.591637 Å^3
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.96
• 极化表面积: 74.53 Å^2
• 可自由旋转的化学键: 7