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

• ChemBase ID: 457638
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(nc(sc1)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)c1csc(n1)C(C)C
• InChI: InChI=1S/C19H22N2O4S/c1-11(2)18-20-14(9-26-18)19(23)21-6-5-13(15(22)8-21)12-3-4-16-17(7-12)25-10-24-16/h3-4,7,9,11,13,15,22H,5-6,8,10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: IFYNQQGIOSFMDD-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5799391
• LogD (pH = 7.4): 2.579941
• Log P: 2.579941
• Molar Refractivity: 97.2453 cm^3
• Polarizability: 37.61359 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: 1.22
• LOG S: -2.97
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 3