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

• ChemBase ID: 576967
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(c2c(nccn2)OC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COc1nccnc1N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-25-20-19(21-9-10-22-20)23-11-8-17(18(24)13-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,9-10,12,17-18,24H,8,11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: SHHJMRIPUYNCSZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.940854
• LogD (pH = 7.4): 2.940904
• Log P: 2.9409046
• Molar Refractivity: 97.7833 cm^3
• Polarizability: 38.325455 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.77
• LOG S: -4.87
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3