(3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 576146
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: c1(nc(cs1)CO)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H20N2O2S/c22-11-16-12-24-19(20-16)21-8-7-17(18(23)10-21)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,12,17-18,22-23H,7-8,10-11H2/t17-,18+/m0/s1
• InChIKey: UXOCZCOQMJBOMW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0019648
• LogD (pH = 7.4): 3.002168
• Log P: 3.0021706
• Molar Refractivity: 95.9823 cm^3
• Polarizability: 37.803074 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.68
• LOG S: -3.97
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3