3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 559813
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c([nH]nc1C)C1CN(C(=O)c2oc(cc2)Oc2ccccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-13-20-18(22-21-13)14-6-5-11-23(12-14)19(24)16-9-10-17(26-16)25-15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,20,21,22)
• InChIKey: FGQUGHUHDBAGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-1-(5-phenoxyfuran-2-carbonyl)piperidine
• 别名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-1-(5-phenoxy-2-furoyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.075895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4562528
• LogD (pH = 7.4): 2.4476595
• Log P: 2.4564679
• 摩尔折射率: 96.3836 cm^3
• 极化性: 36.15619 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4