1-[(5-ethylfuran-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 697692
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-19-11-12-20(28-19)16-25-14-4-3-6-21(25)22(27)24-17-7-9-18(10-8-17)26-15-5-13-23-26/h5,7-13,15,21H,2-4,6,14,16H2,1H3,(H,24,27)
• InChIKey: IIFPHOLLCJZVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(5-ethyl-2-furyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.371177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.173621
• LogD (pH = 7.4): 3.5884004
• Log P: 3.757399
• 摩尔折射率: 111.2762 cm^3
• 极化性: 42.351612 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: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.14
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5