1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 840073
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)COc2cnccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)COc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c22-17(14-23-16-6-3-8-18-13-16)21-11-2-1-5-15(21)7-12-20-10-4-9-19-20/h3-4,6,8-10,13,15H,1-2,5,7,11-12,14H2
• InChIKey: WSSNVJTUKQCABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethoxy)pyridine

理论计算性质

JChem

• Acid pKa: 16.55241
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85017294
• LogD (pH = 7.4): 0.9150588
• Log P: 0.91596884
• 摩尔折射率: 97.7345 cm^3
• 极化性: 33.57152 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6