1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one

• ChemBase编号: 521172
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)COc2cnccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c1-16-4-2-5-18(12-16)20-14-24-25-22(20)17-7-10-26(11-8-17)21(27)15-28-19-6-3-9-23-13-19/h2-6,9,12-14,17H,7-8,10-11,15H2,1H3,(H,24,25)
• InChIKey: VKTXVDQSHQAEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yloxy)ethanone
• 别名: 3-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethoxy)pyridine

理论计算性质

JChem

• Acid pKa: 14.287649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.228636
• LogD (pH = 7.4): 2.293453
• Log P: 2.2943623
• 摩尔折射率: 108.6694 cm^3
• 极化性: 42.598305 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5