(1R,9aR)-1-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 374934
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCN(Cc2ncccc2C)CC1)O
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H34N4O/c1-18-6-4-9-22-19(18)16-23-12-14-24(15-13-23)17-21(26)8-5-11-25-10-3-2-7-20(21)25/h4,6,9,20,26H,2-3,5,7-8,10-17H2,1H3/t20-,21-/m1/s1
• InChIKey: UPKPEORAGKKORH-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.130002
• LogD (pH = 7.4): -0.5229718
• Log P: 1.766992
• Molar Refractivity: 106.2373 cm^3
• Polarizability: 41.838722 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -1.61
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4