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

• ChemBase编号: 385954
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(nn(c1C1CCN(C(=O)C)CC1)CCc1ccccc1)c1oc(cc1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nc(nn1CCc1ccccc1)c1ccc(o1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-8-9-20(28-16)21-23-22(19-11-13-25(14-12-19)17(2)27)26(24-21)15-10-18-6-4-3-5-7-18/h3-9,19H,10-15H2,1-2H3
• InChIKey: SQNPTIAPHFTXNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(5-methylfuran-2-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(5-methylfuran-2-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[3-(5-methyl-2-furyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1860204
• LogD (pH = 7.4): 3.1860228
• Log P: 3.1860228
• 摩尔折射率: 130.893 cm^3
• 极化性: 41.66245 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.76
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5