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

• ChemBase编号: 681155
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(n(nc1C1CCCC1)c1ccc(cc1)OC)C1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CCN(CC1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15(26)24-13-11-17(12-14-24)21-22-20(16-5-3-4-6-16)23-25(21)18-7-9-19(27-2)10-8-18/h7-10,16-17H,3-6,11-14H2,1-2H3
• InChIKey: ZKYPRGXORSLHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.141569
• LogD (pH = 7.4): 3.1415887
• Log P: 3.141589
• 摩尔折射率: 105.7208 cm^3
• 极化性: 40.804035 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4