(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-3-ol

• ChemBase ID: 553936
• Molecular Formular: C21H20N2O3S
• Molecular Mass: 380.4601
• Monoisotopic Mass: 380.11946351
• SMILES: c1(nc(cs1)c1ccccc1)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3S/c24-18-11-23(21-22-17(12-27-21)14-4-2-1-3-5-14)9-8-16(18)15-6-7-19-20(10-15)26-13-25-19/h1-7,10,12,16,18,24H,8-9,11,13H2/t16-,18+/m0/s1
• InChIKey: YSRPHTKFIZJYPR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3547025
• LogD (pH = 7.4): 4.3548784
• Log P: 4.354881
• Molar Refractivity: 103.7695 cm^3
• Polarizability: 41.253452 Å^3
• Polar Surface Area: 54.82 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: 3.09
• LOG S: -4.61
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3