[(4-ethyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 537588
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(nnc1C1CCN(Cc2onc(c2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1onc(c1)C)CN(C)C
• InChI: InChI=1S/C17H28N6O/c1-5-23-16(12-21(3)4)18-19-17(23)14-6-8-22(9-7-14)11-15-10-13(2)20-24-15/h10,14H,5-9,11-12H2,1-4H3
• InChIKey: AUXIIOVHEGCRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(4-ethyl-5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1464663
• LogD (pH = 7.4): -0.37856945
• Log P: 0.23945174
• 摩尔折射率: 97.4346 cm^3
• 极化性: 36.027084 Å^3
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.05
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6