5-[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)piperidin-2-one

• ChemBase编号: 534339
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)OC)C1CN(C(=O)CC1)CC=C
• Canonical SMILES: C=CCN1CC(CCC1=O)c1nc(nn1c1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-5-12-24-14-16(6-11-20(24)26)21-22-19(13-15(2)3)23-25(21)17-7-9-18(27-4)10-8-17/h5,7-10,15-16H,1,6,11-14H2,2-4H3
• InChIKey: ZYSOGXDJPVHTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1-(prop-2-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-[2-(4-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(prop-2-en-1-yl)piperidin-2-one
• 别名: 1-allyl-5-[3-isobutyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.645795
• LogD (pH = 7.4): 3.6458173
• Log P: 3.6458175
• 摩尔折射率: 107.2591 cm^3
• 极化性: 41.292316 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 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: -4.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7