2-[3-(4-tert-butylphenoxymethyl)-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 572692
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(nn1CCO)COc1ccc(C(C)(C)C)cc1)C1N(C)CCCC1
• Canonical SMILES: OCCn1nc(nc1C1CCCCN1C)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,3)16-8-10-17(11-9-16)27-15-19-22-20(25(23-19)13-14-26)18-7-5-6-12-24(18)4/h8-11,18,26H,5-7,12-15H2,1-4H3
• InChIKey: DVJICBBCDDDTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-tert-butylphenoxymethyl)-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-tert-butylphenoxymethyl)-5-(1-methylpiperidin-2-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-[(4-tert-butylphenoxy)methyl]-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5081985
• LogD (pH = 7.4): 3.57521
• Log P: 3.6389022
• 摩尔折射率: 119.4372 cm^3
• 极化性: 41.716183 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.47
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7