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

• ChemBase编号: 755502
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ncccc3)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H24N6O2/c1-14(2)11-15-12-19(28-23-15)20(27)25-9-6-16(7-10-25)26-13-18(22-24-26)17-5-3-4-8-21-17/h3-5,8,12-14,16H,6-7,9-11H2,1-2H3
• InChIKey: BCHJUHPKNSVYPD-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)pyridine
• IUPAC传统名: 2-(1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)pyridine
• 别名: 2-(1-{1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1773913
• LogD (pH = 7.4): 2.1773987
• Log P: 2.177399
• 摩尔折射率: 115.634 cm^3
• 极化性: 40.51545 Å^3
• 极化表面积: 89.94 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: 1.15
• LOG S: -2.96
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5