4-{[1-benzyl-5-(5-ethyl-1,2-oxazol-4-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 610691
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1)c1c(onc1)CC
• Canonical SMILES: CCc1oncc1c1nc(nn1Cc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H27N5O/c1-3-19-18(14-22-27-19)21-23-20(13-16-9-11-25(2)12-10-16)24-26(21)15-17-7-5-4-6-8-17/h4-8,14,16H,3,9-13,15H2,1-2H3
• InChIKey: YVSBCRGZUSMWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-benzyl-5-(5-ethyl-1,2-oxazol-4-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-benzyl-5-(5-ethyl-1,2-oxazol-4-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-benzyl-5-(5-ethylisoxazol-4-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• LogD (pH = 5.5): 0.4770428
• LogD (pH = 7.4): 2.1643744
• Log P: 3.6909747
• 摩尔折射率: 129.8912 cm^3
• 极化性: 41.08923 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.33
• LOG S: -3.7
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0