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

• ChemBase编号: 660661
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(CN(C(=O)Cn2nccc2C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(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)16-7-5-6-8-17(16)25-4/h5-10H,11-14H2,1-4H3
• InChIKey: MCOXILHGFJPZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-(2-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): 1.996219
• LogD (pH = 7.4): 1.9967731
• Log P: 1.9967803
• 摩尔折射率: 109.8801 cm^3
• 极化性: 37.365097 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: 2.53
• LOG S: -3.86
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4