2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethan-1-ol

• ChemBase ID: 687761
• Molecular Formular: C17H32N2O
• Molecular Mass: 280.44878
• Monoisotopic Mass: 280.25146365
• SMILES: N12[C@@H]([C@H](CN3CCC(CC3)CCO)CCC1)CCCC2
• Canonical SMILES: OCCC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H32N2O/c20-13-8-15-6-11-18(12-7-15)14-16-4-3-10-19-9-2-1-5-17(16)19/h15-17,20H,1-14H2/t16-,17+/m0/s1
• InChIKey: NQHDJCHXNUHBGZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-4-yl}ethanol
• Synonyms: 2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4-piperidinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.086569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7907944
• LogD (pH = 7.4): -1.5593828
• Log P: 1.7745415
• Molar Refractivity: 85.1909 cm^3
• Polarizability: 33.537937 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -2.25
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4