3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol

• ChemBase编号: 271375
• 分子式: C10H22N2O
• 平均质量: 186.29448
• 单一同位素质量: 186.17321333
• SMILES: N1(CC(C(C)(C)C)O)CCNCC1
• Canonical SMILES: OC(C(C)(C)C)CN1CCNCC1
• InChI: InChI=1S/C10H22N2O/c1-10(2,3)9(13)8-12-6-4-11-5-7-12/h9,11,13H,4-8H2,1-3H3
• InChIKey: YYZISBUWORXDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol
• IUPAC传统名: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol
• 别名: 3,3-dimethyl-1-(piperazin-1-yl)butan-2-ol

登记号

• MDL号: MFCD05228423
• PubChem SID: 164327285
• PubChem CID: 4266981

理论计算性质

• Acid pKa: 14.359253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8231254
• LogD (pH = 7.4): -1.4906576
• Log P: 0.6462102
• 摩尔折射率: 54.8483 cm^3
• 极化性: 22.094809 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.823

产品相关信息

• 纯度: 95%