(4aS,8aS)-2-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 693765
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)C1CCN(c2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H32N4O/c28-23-11-2-1-4-19(23)18-26(17-12-23)21-9-15-25(16-10-21)20-5-7-22(8-6-20)27-14-3-13-24-27/h3,5-8,13-14,19,21,28H,1-2,4,9-12,15-18H2/t19-,23-/m0/s1
• InChIKey: NLNFDEYTBYCHIW-CVDCTZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{1-[4-(pyrazol-1-yl)phenyl]piperidin-4-yl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{1-[4-(1H-pyrazol-1-yl)phenyl]piperidin-4-yl}octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.4011 cm^3
• Polarizability: 44.296738 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.471909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7571891
• LogD (pH = 7.4): 0.2360583
• Log P: 2.7752392

供应商提供(Chembridge)

• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -4.0