N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 790409
• Molecular Formular: C16H16F3N3O2S
• Molecular Mass: 371.3773496
• Monoisotopic Mass: 371.09153243
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)10-3-1-9(2-4-10)15-22-12(8-25-15)14(24)21-11-7-20-6-5-13(11)23/h1-4,8,11,13,20,23H,5-7H2,(H,21,24)/t11-,13-/m1/s1
• InChIKey: HKQHLJWOMNREPS-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3603325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0653026
• LogD (pH = 7.4): 0.4412134
• Log P: 1.9482875
• Molar Refractivity: 97.1983 cm^3
• Polarizability: 33.03493 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -3.73
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4