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

• ChemBase ID: 839926
• Molecular Formular: C16H32N2O2
• Molecular Mass: 284.43748
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• Synonyms: 3-[4-(hydroxymethyl)-1,3'-bipiperidin-1'-yl]-2,2-dimethyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.93664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1589682
• LogD (pH = 7.4): -1.554358
• Log P: 0.79457176
• Molar Refractivity: 83.6777 cm^3
• Polarizability: 33.032883 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -0.71
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5