{3-[(dimethylamino)methyl]piperidin-3-yl}methanol

• ChemBase编号: 309084
• 分子式: C9H20N2O
• 平均质量: 172.2679
• 单一同位素质量: 172.15756327
• SMILES: C1(CN(C)C)(CNCCC1)CO
• Canonical SMILES: OCC1(CCCNC1)CN(C)C
• InChI: InChI=1S/C9H20N2O/c1-11(2)7-9(8-12)4-3-5-10-6-9/h10,12H,3-8H2,1-2H3
• InChIKey: WAZPGEFNWMLEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(dimethylamino)methyl]piperidin-3-yl}methanol
• 别名: {3-[(dimethylamino)methyl]-3-piperidinyl}methanol

登记号

• MDL号: MFCD18917022

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.6902246
• LogD (pH = 7.4): -3.2463856
• Log P: -0.45233443
• 摩尔折射率: 50.9813 cm^3
• 极化性: 20.25109 Å^3
• 极化表面积: 35.5 Å^2