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

• ChemBase编号: 496154
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)noc(c1)COc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C23H22N6O3/c30-23(28-12-4-2-6-22(28)20-5-1-3-11-25-20)21-13-19(32-27-21)14-31-18-9-7-17(8-10-18)29-16-24-15-26-29/h1,3,5,7-11,13,15-16,22H,2,4,6,12,14H2
• InChIKey: RYCIXSWJWXMUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)pyridine
• 别名: 2-{1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5439706
• LogD (pH = 7.4): 2.558147
• Log P: 2.5583308
• 摩尔折射率: 118.3097 cm^3
• 极化性: 44.645363 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.92
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 6