2-(2,3-dimethylphenoxy)-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 626940
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C(Oc2c(c(ccc2)C)C)(C)C)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(C(Oc1cccc(c1C)C)(C)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C20H27N3O2/c1-14-7-5-9-18(15(14)2)25-20(3,4)19(24)23-12-6-8-16(13-23)17-10-11-21-22-17/h5,7,9-11,16H,6,8,12-13H2,1-4H3,(H,21,22)
• InChIKey: WJOSNCJUNFBFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-2-methyl-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[2-(2,3-dimethylphenoxy)-2-methylpropanoyl]-3-(1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.548882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.421158
• LogD (pH = 7.4): 3.4213152
• Log P: 3.4213176
• 摩尔折射率: 99.8397 cm^3
• 极化性: 37.987724 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4