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

• ChemBase编号: 792860
• 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)C(OC)(C)C)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-7-9-15(10-8-14)17-12-21-22-18(17)16-6-5-11-23(13-16)19(24)20(2,3)25-4/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,21,22)
• InChIKey: MZLPPDNVNSFBHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methoxy-2-methyl-1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(2-methoxy-2-methylpropanoyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• 摩尔折射率: 100.426 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: 4
• 里宾斯基五规则: true
• Acid pKa: 14.406337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8640301
• LogD (pH = 7.4): 2.8640957
• Log P: 2.8640964

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.54