1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase编号: 247250
• 分子式: C11H22N2O
• 平均质量: 198.30518
• 单一同位素质量: 198.17321333
• SMILES: N1(C(=O)C(C)(C)C)CC(NCC1)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCNC(C1)(C)C
• InChI: InChI=1S/C11H22N2O/c1-10(2,3)9(14)13-7-6-12-11(4,5)8-13/h12H,6-8H2,1-5H3
• InChIKey: JSNBTGUEYCTDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
• 别名: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one

登记号

• MDL号: MFCD19285713
• PubChem SID: 164303160
• PubChem CID: 58562017

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.053774
• LogD (pH = 7.4): 0.67910475
• Log P: 1.3778236
• 摩尔折射率: 57.7741 cm^3
• 极化性: 22.99533 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.448

产品相关信息

• 纯度: 95%