(1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 663327
• Molecular Formular: C20H39N3O2
• Molecular Mass: 353.54256
• Monoisotopic Mass: 353.3042275
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(C1CCN(CC1)C)CCCOC)O
• Canonical SMILES: COCCCN(C1CCN(CC1)C)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H39N3O2/c1-21-14-8-18(9-15-21)23(13-6-16-25-2)17-20(24)10-5-12-22-11-4-3-7-19(20)22/h18-19,24H,3-17H2,1-2H3/t19-,20-/m1/s1
• InChIKey: HIPUKXJINWZYSC-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.4102564
• LogD (pH = 7.4): -3.0995796
• Log P: 0.8579688
• Molar Refractivity: 104.5725 cm^3
• Polarizability: 41.27328 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.21
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7