2-{5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-3-methyl-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 632990
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(nc(nn1CCO)C)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-22-19(25(23-15)13-14-26)16-9-11-24(12-10-16)20(27)17-5-7-18(8-6-17)21(2,3)4/h5-8,16,26H,9-14H2,1-4H3
• InChIKey: BAFTYSGPRROHTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.43246 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.386654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.757197
• LogD (pH = 7.4): 2.7572656
• Log P: 2.7572665
• 摩尔折射率: 118.8268 cm^3

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.1