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

• ChemBase ID: 725569
• Molecular Formular: C20H20N2O2S
• Molecular Mass: 352.45
• Monoisotopic Mass: 352.12454889
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H20N2O2S/c1-13-21-18(12-25-13)20(24)22-9-8-17(19(23)11-22)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,12,17,19,23H,8-9,11H2,1H3/t17-,19+/m0/s1
• InChIKey: WPCNACHYZMEQCJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7026591
• LogD (pH = 7.4): 2.702662
• Log P: 2.7026622
• Molar Refractivity: 98.7272 cm^3
• Polarizability: 38.89752 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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