(3S,4S)-1-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 493914
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccc(cc1)Cl)C(=O)N1C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)c1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O3/c22-15-8-6-14(7-9-15)20-17(12-25(23-20)16-4-2-1-3-5-16)21(28)24-11-10-18(26)19(27)13-24/h1-9,12,18-19,26-27H,10-11,13H2/t18-,19-/m0/s1
• InChIKey: NZAGNXSPEHTQAQ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6219347
• LogD (pH = 7.4): 2.6219416
• Log P: 2.621942
• Molar Refractivity: 107.6819 cm^3
• Polarizability: 42.77279 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -3.61
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3