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

• ChemBase编号: 726206
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N1CCC(CC1)C(C)C
• Canonical SMILES: CC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C21H25N5O3/c1-15(2)16-7-9-25(10-8-16)21(27)20-11-19(29-24-20)12-28-18-5-3-17(4-6-18)26-14-22-13-23-26/h3-6,11,13-16H,7-10,12H2,1-2H3
• InChIKey: LOKYXMNUKRPKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-1-{5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 4-isopropyl-1-{5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 4-isopropyl-1-[(5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}isoxazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7766109
• LogD (pH = 7.4): 2.7767076
• Log P: 2.7767088
• 摩尔折射率: 110.3291 cm^3
• 极化性: 41.475433 Å^3
• 极化表面积: 86.28 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: 0
• Log P: 1.35
• LOG S: -3.24
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6