(3S,4S)-4-(naphthalen-2-yl)-1-(oxane-4-carbonyl)piperidin-3-ol

• ChemBase ID: 712729
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)C1CCOCC1
• InChI: InChI=1S/C21H25NO3/c23-20-14-22(21(24)16-8-11-25-12-9-16)10-7-19(20)18-6-5-15-3-1-2-4-17(15)13-18/h1-6,13,16,19-20,23H,7-12,14H2/t19-,20+/m0/s1
• InChIKey: ODPAKULWHHNCDF-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(oxane-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(oxane-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.101785
• LogD (pH = 7.4): 2.1017857
• Log P: 2.1017857
• Molar Refractivity: 97.5303 cm^3
• Polarizability: 39.158894 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.92
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2