5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 315923
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H19N3O3/c24-18-12-23(20(26)17-10-22-19(25)11-21-17)8-7-16(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-11,16,18,24H,7-8,12H2,(H,22,25)/t16-,18+/m0/s1
• InChIKey: SLHGZQHMMNMOJB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694096
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7763246
• LogD (pH = 7.4): 1.7741835
• Log P: 1.776352
• Molar Refractivity: 97.0587 cm^3
• Polarizability: 38.174484 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -3.5
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2