N-[2-(1H-imidazol-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 482283
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(oc(C(=O)NCCc2nc[nH]c2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCc1nc[nH]c1)N1CCCCC1
• InChI: InChI=1S/C17H24N4O2/c1-13(21-9-3-2-4-10-21)15-5-6-16(23-15)17(22)19-8-7-14-11-18-12-20-14/h5-6,11-13H,2-4,7-10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: XQHBYMNZUFERNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.037999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1291568
• LogD (pH = 7.4): 0.37554723
• Log P: 1.1606356
• 摩尔折射率: 89.1496 cm^3
• 极化性: 33.818634 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.42
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6