4-(1H-imidazol-2-yl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidine

• ChemBase编号: 427729
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O3/c1-25-16-4-2-14(3-5-16)17-6-7-18(26-17)20(24)23-12-8-15(9-13-23)19-21-10-11-22-19/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: GHPCWRIOMILQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[5-(4-methoxyphenyl)-2-furoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2470813
• LogD (pH = 7.4): 1.9700902
• Log P: 2.015337
• 摩尔折射率: 97.9893 cm^3
• 极化性: 38.38451 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4