1-{4-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 504777
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(n(nc1C1CCOCC1)c1ccc(cc1)OC)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CCN(CC1)C(=O)C)C1CCOCC1
• InChI: InChI=1S/C21H28N4O3/c1-15(26)24-11-7-17(8-12-24)21-22-20(16-9-13-28-14-10-16)23-25(21)18-3-5-19(27-2)6-4-18/h3-6,16-17H,7-14H2,1-2H3
• InChIKey: XXTJJBIWHYUXOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(4-methoxyphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(4-methoxyphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(4-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8901458
• LogD (pH = 7.4): 1.8901652
• Log P: 1.8901654
• 摩尔折射率: 107.8703 cm^3
• 极化性: 41.503143 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4