2-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 654024
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C14H20N6O2/c1-10-8-11(17-22-10)13-4-2-3-6-20(13)14(21)12-9-19(7-5-15)18-16-12/h8-9,13H,2-7,15H2,1H3
• InChIKey: FRZZCWVIQSNFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.660534
• LogD (pH = 7.4): -1.8327881
• Log P: 0.3394631
• 摩尔折射率: 92.3374 cm^3
• 极化性: 30.134645 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.15
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 4