5-[1-(piperidin-1-yl)ethyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 458555
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(oc(C(=O)NCc2cc(n3nccc3)ccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-17(25-12-3-2-4-13-25)20-9-10-21(28-20)22(27)23-16-18-7-5-8-19(15-18)26-14-6-11-24-26/h5-11,14-15,17H,2-4,12-13,16H2,1H3,(H,23,27)
• InChIKey: VMZZKRAWQIPHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(piperidin-1-yl)ethyl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-[1-(piperidin-1-yl)ethyl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-(1-piperidin-1-ylethyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.87095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5461516
• LogD (pH = 7.4): 2.3138072
• Log P: 3.0464394
• 摩尔折射率: 110.3793 cm^3
• 极化性: 42.22576 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6