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

• ChemBase编号: 710179
• 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)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)COC1CCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N4O2/c1-3-15(11-20-8-1)14-24-16-4-2-10-23(12-16)13-17-5-6-19(25-17)18-7-9-21-22-18/h1,3,5-9,11,16H,2,4,10,12-14H2,(H,21,22)
• InChIKey: HCBZFOTUWIMIDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55611783
• LogD (pH = 7.4): 1.2525289
• Log P: 2.1575398
• 摩尔折射率: 96.0311 cm^3
• 极化性: 38.035263 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: 1.79
• LOG S: -0.89
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6