4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 416704
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C18H20N4O/c1-2-18(17-5-10-20-21-17)23-16(1)13-22-11-6-15(7-12-22)14-3-8-19-9-4-14/h1-5,8-10,15H,6-7,11-13H2,(H,20,21)
• InChIKey: IIGVMJQWZWMWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 13.207294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8772338
• LogD (pH = 7.4): 0.94188654
• Log P: 2.2856667
• 摩尔折射率: 89.9494 cm^3
• 极化性: 35.439796 Å^3
• 极化表面积: 57.95 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: 2.66
• LOG S: -1.42
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4