2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 592314
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C16H17N3O4S/c17-15(21)11-7-24-16(18-11)19-4-3-10(12(20)6-19)9-1-2-13-14(5-9)23-8-22-13/h1-2,5,7,10,12,20H,3-4,6,8H2,(H2,17,21)/t10-,12+/m0/s1
• InChIKey: LHOUHDALJIYLOS-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0164995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5582948
• LogD (pH = 7.4): 1.5582958
• Log P: 1.5582958
• Molar Refractivity: 87.7117 cm^3
• Polarizability: 33.286842 Å^3
• Polar Surface Area: 97.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.92
• Polar Surface Area: 97.91 Å^2
• Rotatable Bonds: 3