2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 567479
• Molecular Formular: C16H16F3N3O2S
• Molecular Mass: 371.3773496
• Monoisotopic Mass: 371.09153243
• SMILES: n1c(scc1C(=O)N)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-3-1-2-10(8-11)15(24)4-6-22(7-5-15)14-21-12(9-25-14)13(20)23/h1-3,8-9,24H,4-7H2,(H2,20,23)
• InChIKey: CXAOPMGFCPZZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.749431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5049717
• LogD (pH = 7.4): 2.504973
• Log P: 2.504973
• Molar Refractivity: 88.0749 cm^3
• Polarizability: 32.053967 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.54
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4