1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 321834
• Molecular Formular: C16H30N2O2
• Molecular Mass: 282.4216
• Monoisotopic Mass: 282.23072821
• SMILES: N12[C@@H]([C@H](CN3CCC(CC3)(O)CO)CCC1)CCCC2
• Canonical SMILES: OCC1(O)CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H30N2O2/c19-13-16(20)6-10-17(11-7-16)12-14-4-3-9-18-8-2-1-5-15(14)18/h14-15,19-20H,1-13H2/t14-,15+/m0/s1
• InChIKey: DRMDHOVKVJYFES-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.231193
• LogD (pH = 7.4): -2.5489066
• Log P: 0.18099256
• Molar Refractivity: 81.8768 cm^3
• Polarizability: 32.30318 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.0
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3