[(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 488684
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)C2c3c(c4c2cccc4)cccc3)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H28N2O2/c1-24(2)12-16-11-17(15-26)14-25(13-16)23(27)22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22,26H,11-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: BAZREQLDJRXOHL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(9H-fluorene-9-carbonyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-5-[(dimethylamino)methyl]-1-(9H-fluoren-9-ylcarbonyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.720446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2831246
• LogD (pH = 7.4): 0.0050962367
• Log P: 2.100988
• Molar Refractivity: 109.2007 cm^3
• Polarizability: 43.46762 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -5.35
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4