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

• ChemBase编号: 493326
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)COCCOC)CC1)c1c(C)cccc1
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H27N3O3/c1-15-5-3-4-6-17(15)18-13-21-22-20(18)16-7-9-23(10-8-16)19(24)14-26-12-11-25-2/h3-6,13,16H,7-12,14H2,1-2H3,(H,21,22)
• InChIKey: XPYNGBZISYRIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7739679
• LogD (pH = 7.4): 1.7740332
• Log P: 1.7740341
• 摩尔折射率: 102.3611 cm^3
• 极化性: 40.125263 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7