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

• ChemBase编号: 843469
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(cc[nH]1)C1CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N4O/c1-20-15-3-2-12(10-16-15)11-19-8-5-13(6-9-19)14-4-7-17-18-14/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,17,18)
• InChIKey: QAYGKSYDIDDKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64299005
• LogD (pH = 7.4): 1.1231197
• Log P: 1.8390127
• 摩尔折射率: 79.2956 cm^3
• 极化性: 30.11536 Å^3
• 极化表面积: 54.04 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: 1.04
• LOG S: -1.07
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4