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

• ChemBase编号: 514323
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)COC(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)25-13-19(24)23-9-7-16(8-10-23)20-18(12-21-22-20)17-6-4-5-15(3)11-17/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,21,22)
• InChIKey: JHNZIUXWIAMWCX-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-(propan-2-yloxy)ethan-1-one
• IUPAC传统名: 2-isopropoxy-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(isopropoxyacetyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.28985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5943263
• LogD (pH = 7.4): 2.5943916
• Log P: 2.5943925
• 摩尔折射率: 100.485 cm^3
• 极化性: 39.444748 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: 3.51
• LOG S: -4.69
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5