methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate

• ChemBase ID: 771664
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n1c(C(=O)OC)cncc1N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COC(=O)c1cncc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-27-21(26)18-11-22-12-20(23-18)24-9-8-17(19(25)13-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-12,17,19,25H,8-9,13H2,1H3/t17-,19+/m0/s1
• InChIKey: NGTNTMHTSBOWCH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyrazine-2-carboxylate
• Synonyms: methyl 6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6934452
• LogD (pH = 7.4): 2.6934457
• Log P: 2.6934457
• Molar Refractivity: 102.6599 cm^3
• Polarizability: 40.21788 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -4.1
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4