3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol

• ChemBase编号: 839926
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: N1(C2CN(CC(CO)(C)C)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)CC(CO)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-16(2,13-20)12-17-7-3-4-15(10-17)18-8-5-14(11-19)6-9-18/h14-15,19-20H,3-13H2,1-2H3
• InChIKey: FOMMSUURWXOQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.93664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1589682
• LogD (pH = 7.4): -1.554358
• Log P: 0.79457176
• 摩尔折射率: 83.6777 cm^3
• 极化性: 33.032883 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -0.71
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5