2-[5-(3,6-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 736517
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2oc3c(c2C)ccc(c3)C)nc(nn1CCO)CC1CCN(CC1)C
• Canonical SMILES: OCCn1nc(nc1c1oc2c(c1C)ccc(c2)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-14-4-5-17-15(2)20(27-18(17)12-14)21-22-19(23-25(21)10-11-26)13-16-6-8-24(3)9-7-16/h4-5,12,16,26H,6-11,13H2,1-3H3
• InChIKey: GTMDMYSBANRPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,6-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(3,6-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(3,6-dimethyl-1-benzofuran-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.382052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09944694
• LogD (pH = 7.4): 1.7881716
• Log P: 3.310755
• 摩尔折射率: 129.2562 cm^3
• 极化性: 42.28128 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.51
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5