(3S,4S)-1-(2-methyl-1,3-thiazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 822455
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)sc(nc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C20H20N2O2S/c1-13-21-11-19(25-13)20(24)22-9-8-17(18(23)12-22)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-11,17-18,23H,8-9,12H2,1H3/t17-,18+/m0/s1
• InChIKey: KAHDRPYWMJZGQB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4492497
• Log P: 2.4492512
• Molar Refractivity: 98.8833 cm^3
• Polarizability: 38.902447 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.461443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4491293

供应商提供(Chembridge)

• Log P: 1.71
• LOG S: -3.23
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1