(3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 670415
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C23H22N4O2/c1-15-25-23(29-26-15)19-8-9-22(24-13-19)27-11-10-20(21(28)14-27)18-7-6-16-4-2-3-5-17(16)12-18/h2-9,12-13,20-21,28H,10-11,14H2,1H3/t20-,21+/m0/s1
• InChIKey: QMBJCYUWSQRICF-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448161
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.154633
• LogD (pH = 7.4): 4.2336373
• Log P: 4.2347484
• Molar Refractivity: 123.5056 cm^3
• Polarizability: 43.8461 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.16
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 3