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

• ChemBase ID: 545285
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: N1(C(=O)c2ncccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O=C(c1ccccn1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H20N2O2/c24-20-14-23(21(25)19-7-3-4-11-22-19)12-10-18(20)17-9-8-15-5-1-2-6-16(15)13-17/h1-9,11,13,18,20,24H,10,12,14H2/t18-,20+/m0/s1
• InChIKey: DIMQBVPAFFOEJP-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-(pyridine-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-(pyridine-2-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(pyridin-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7031167
• LogD (pH = 7.4): 2.703132
• Log P: 2.7031322
• Molar Refractivity: 96.9212 cm^3
• Polarizability: 38.486095 Å^3
• Polar Surface Area: 53.43 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: 1.95
• LOG S: -3.29
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2