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

• ChemBase编号: 470518
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)COC(C)C)CCC1
• Canonical SMILES: CC(OCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)25-13-19(24)23-10-4-5-17(12-23)20-18(11-21-22-20)16-8-6-15(3)7-9-16/h6-9,11,14,17H,4-5,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: JXKKUCTYIQYAJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.635883
• LogD (pH = 7.4): 2.6359484
• Log P: 2.6359494
• 摩尔折射率: 100.3862 cm^3
• 极化性: 39.443634 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.7
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5