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

• ChemBase编号: 734272
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(CN(C(=O)CCn2nc(cc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C20H28N4O2/c1-16-9-11-23(21-16)12-10-19(25)22-13-14-24(20(2,3)15-22)17-7-5-6-8-18(17)26-4/h5-9,11H,10,12-15H2,1-4H3
• InChIKey: AFADLPFITKHXAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1642883
• LogD (pH = 7.4): 2.1655853
• Log P: 2.1656017
• 摩尔折射率: 114.0213 cm^3
• 极化性: 39.204384 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.7
• LOG S: -4.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5