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

• ChemBase编号: 844022
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4O2/c1-2-9-20-15(3-1)14-24-16-7-11-23(12-8-16)13-17-4-5-19(25-17)18-6-10-21-22-18/h1-6,9-10,16H,7-8,11-14H2,(H,21,22)
• InChIKey: YZHLPZFKQSHPJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.071433
• LogD (pH = 7.4): 0.6911709
• Log P: 1.7816087
• 摩尔折射率: 95.7297 cm^3
• 极化性: 38.036404 Å^3
• 极化表面积: 67.18 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: 1.81
• LOG S: -0.91
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6