1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 539540
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(CC(=O)N2CC(N(CC2)c2ccc(cc2)OC)(C)C)nccc1C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)Cn1nccc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-9-10-20-23(15)13-18(24)21-11-12-22(19(2,3)14-21)16-5-7-17(25-4)8-6-16/h5-10H,11-14H2,1-4H3
• InChIKey: ZPHDVVPVYHGZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(5-methyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9826516
• LogD (pH = 7.4): 1.9965996
• Log P: 1.9967803
• 摩尔折射率: 109.8801 cm^3
• 极化性: 37.362957 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.32
• LOG S: -3.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4