N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 847576
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(oc(C(=O)NCCCn2cncc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCCn1cncc1
• InChI: InChI=1S/C18H26N4O2/c1-15(22-11-3-2-4-12-22)16-6-7-17(24-16)18(23)20-8-5-10-21-13-9-19-14-21/h6-7,9,13-15H,2-5,8,10-12H2,1H3,(H,20,23)
• InChIKey: OXFCJHYLPXJGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.906149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8305392
• LogD (pH = 7.4): 0.40127823
• Log P: 1.2030345
• 摩尔折射率: 94.2109 cm^3
• 极化性: 35.65719 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.55
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7