1-(furan-2-carbonyl)-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine

• ChemBase编号: 836488
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2c(nc[nH]2)C)n(C2CN(C(=O)c3occc3)CCC2)ccn1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-15(20-11-19-12)16-18-6-8-22(16)13-4-2-7-21(10-13)17(23)14-5-3-9-24-14/h3,5-6,8-9,11,13H,2,4,7,10H2,1H3,(H,19,20)
• InChIKey: MRVBIJFWZQSQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]piperidine
• IUPAC传统名: 1-(furan-2-carbonyl)-3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]piperidine
• 别名: 1-[1-(2-furoyl)piperidin-3-yl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10312628
• LogD (pH = 7.4): 0.6480373
• Log P: 0.66164786
• 摩尔折射率: 98.9978 cm^3
• 极化性: 33.78216 Å^3
• 极化表面积: 79.95 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.64
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3