2-(1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 670025
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)CCO)CC2)cc(no1)CC(C)C
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C17H25N5O3/c1-12(2)9-14-10-16(25-19-14)17(24)21-6-3-15(4-7-21)22-11-13(5-8-23)18-20-22/h10-12,15,23H,3-9H2,1-2H3
• InChIKey: FPWYFLVNHIJAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52727544
• LogD (pH = 7.4): 0.52728003
• Log P: 0.5272801
• 摩尔折射率: 104.3918 cm^3
• 极化性: 34.758835 Å^3
• 极化表面积: 97.28 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: 1
• Log P: -0.87
• LOG S: -2.3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 6