1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-methylpentan-1-one

• ChemBase编号: 326386
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(C(=O)CCC(C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CCC(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)10-11-18(22)20-12-13-21(19(3,4)14-20)16-8-6-7-9-17(16)23-5/h6-9,15H,10-14H2,1-5H3
• InChIKey: WBZLTLKDCBUBQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-4-methylpentan-1-one
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(4-methylpentanoyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.571237
• LogD (pH = 7.4): 3.5714734
• Log P: 3.5714762
• 摩尔折射率: 94.7056 cm^3
• 极化性: 36.56596 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3