2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase ID: 701396
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1ncccc1O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H20N2O3/c24-18-6-3-10-22-20(18)21(26)23-11-9-17(19(25)13-23)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,24-25H,9,11,13H2/t17-,19+/m0/s1
• InChIKey: LRZYPOKLUSPZRC-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC Traditional name: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• Synonyms: 2-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.52118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0454948
• LogD (pH = 7.4): 2.812151
• Log P: 3.049567
• Molar Refractivity: 98.9021 cm^3
• Polarizability: 39.070892 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -4.08
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2