(3R,4S)-3,4-dimethyl-1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-ol

• ChemBase ID: 427516
• Molecular Formular: C13H18F3N3O2
• Molecular Mass: 305.2961296
• Monoisotopic Mass: 305.13511149
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H18F3N3O2/c1-8-7-19(5-4-12(8,2)21)11(20)9-6-10(13(14,15)16)18(3)17-9/h6,8,21H,4-5,7H2,1-3H3/t8-,12+/m1/s1
• InChIKey: YWAKIKUFAXSWBI-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7163515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9607576
• LogD (pH = 7.4): 0.96075803
• Log P: 0.96075803
• Molar Refractivity: 82.0913 cm^3
• Polarizability: 25.849846 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -2.93
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2