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

• ChemBase ID: 792495
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: n1c(sc(c1)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1cnc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-18-7-13(23-11)8-19-5-4-14(15(20)9-19)12-2-3-16-17(6-12)22-10-21-16/h2-3,6-7,14-15,20H,4-5,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: DCQUHFLFCAAVST-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.38
• LOG S: -1.79
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 87.8709 cm^3
• Polarizability: 34.33258 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.470643
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.76086295
• LogD (pH = 7.4): 1.0054243
• Log P: 1.7264123