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

• ChemBase编号: 609322
• 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)c1c(OC)cccc1)c1c(nco1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ocnc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(27-13-21-14)20-22-18(12-15-8-10-24(2)11-9-15)23-25(20)16-6-4-5-7-17(16)26-3/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: UBRZELKFYORXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(2-methoxyphenyl)-5-(4-methyl-1,3-oxazol-5-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): -0.85338277
• LogD (pH = 7.4): 0.83724606
• Log P: 2.3543177
• 摩尔折射率: 115.2628 cm^3
• 极化性: 40.684536 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: 3.17
• LOG S: -3.58
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5