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

• ChemBase编号: 739112
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N5O2/c23-17(15-4-3-14(24-15)11-21-9-7-18-12-21)22-8-1-2-13(10-22)16-19-5-6-20-16/h3-7,9,12-13H,1-2,8,10-11H2,(H,19,20)
• InChIKey: QERMNPXFJXRQBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• 别名: 3-(1H-imidazol-2-yl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.868148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7708255
• LogD (pH = 7.4): 0.40705234
• Log P: 0.5113695
• 摩尔折射率: 88.7 cm^3
• 极化性: 33.129726 Å^3
• 极化表面积: 79.95 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: -0.4
• LOG S: -2.54
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4