4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

• ChemBase编号: 743390
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(occ1CN1CCC(Cc2n(cnn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-23-14-20-22-18(23)11-15-7-9-24(10-8-15)12-17-13-25-19(21-17)16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3
• InChIKey: JAHJQWDDVMPAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4550259
• LogD (pH = 7.4): 1.2392219
• Log P: 1.6888989
• 摩尔折射率: 108.7692 cm^3
• 极化性: 37.481537 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.75
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5