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

• ChemBase ID: 837363
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H24N2O4S/c1-11(2)19-21-12(3)18(27-19)20(24)22-7-6-14(15(23)9-22)13-4-5-16-17(8-13)26-10-25-16/h4-5,8,11,14-15,23H,6-7,9-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: FDYZJANWGOFOFC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46769
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4578454
• LogD (pH = 7.4): 2.4578996
• Log P: 2.4579003
• Molar Refractivity: 101.9929 cm^3
• Polarizability: 39.368824 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.52
• LOG S: -4.18
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3