3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine

• ChemBase编号: 686685
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14-12-17(18(25-14)15-6-3-2-4-7-15)20(24)23-11-5-8-16(13-23)19-21-9-10-22-19/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22)
• InChIKey: CBWHFRZZXJMUBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• 别名: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-3-furoyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8524566
• LogD (pH = 7.4): 2.5657496
• Log P: 2.608476
• 摩尔折射率: 96.6443 cm^3
• 极化性: 37.63746 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.57
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3