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

• ChemBase编号: 427739
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(C(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)C)ncc(c1)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15-12-21-24(13-15)16(2)19(25)22-10-11-23(20(3,4)14-22)17-8-6-7-9-18(17)26-5/h6-9,12-13,16H,10-11,14H2,1-5H3
• InChIKey: NLZZGDZBNCSLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(4-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): 2.87907
• LogD (pH = 7.4): 2.8794003
• Log P: 2.8794045
• 摩尔折射率: 114.2655 cm^3
• 极化性: 39.206436 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: 2.87
• LOG S: -4.25
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4