(3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol

• ChemBase ID: 745550
• Molecular Formular: C17H21F3N4O2S
• Molecular Mass: 402.4344496
• Monoisotopic Mass: 402.13373159
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cs1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2S/c1-4-11-8-23(6-5-16(11,3)26)14(25)12-9-27-15(21-12)24-13(17(18,19)20)7-10(2)22-24/h7,9,11,26H,4-6,8H2,1-3H3/t11-,16+/m0/s1
• InChIKey: BWLKLGAJKDOFLT-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5376267
• LogD (pH = 7.4): 2.5376973
• Log P: 2.537698
• Molar Refractivity: 95.4238 cm^3
• Polarizability: 35.080578 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.09
• LOG S: -3.92
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3