(3S,4S)-1-[(2-methoxypyridin-3-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 590921
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(c(nccc1)OC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COc1ncccc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-26-22-19(7-4-11-23-22)14-24-12-10-20(21(25)15-24)18-9-8-16-5-2-3-6-17(16)13-18/h2-9,11,13,20-21,25H,10,12,14-15H2,1H3/t20-,21+/m0/s1
• InChIKey: OGQREFCUYIEPHS-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-methoxypyridin-3-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-methoxypyridin-3-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-methoxypyridin-3-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0375359
• LogD (pH = 7.4): 2.7857058
• Log P: 3.3974724
• Molar Refractivity: 103.7408 cm^3
• Polarizability: 41.48411 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -3.27
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4