4-(1H-imidazol-2-yl)-1-{5-[1-(piperidin-1-yl)ethyl]furan-2-carbonyl}piperidine

• ChemBase编号: 509921
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(oc(cc1)C(N1CCCCC1)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H28N4O2/c1-15(23-11-3-2-4-12-23)17-5-6-18(26-17)20(25)24-13-7-16(8-14-24)19-21-9-10-22-19/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,22)
• InChIKey: MQWCRXGWKFPKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5321026
• LogD (pH = 7.4): 0.9582921
• Log P: 1.7341208
• 摩尔折射率: 101.4934 cm^3
• 极化性: 38.609936 Å^3
• 极化表面积: 65.37 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: 1.19
• LOG S: -2.81
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4