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

• ChemBase编号: 726644
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1ccc(cc1)OC)c1c(onc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cnoc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(13-21-27-14)20-22-19(12-15-8-10-24(2)11-9-15)23-25(20)16-4-6-17(26-3)7-5-16/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: WSCAVCIFTKCFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2841363
• LogD (pH = 7.4): 1.4044623
• Log P: 2.9274166
• 摩尔折射率: 116.6761 cm^3
• 极化性: 40.675392 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.54
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5