(3S,4S)-4-(4-fluorophenyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-ol

• ChemBase ID: 605942
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)c(n[nH]c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C16H18FN3O2/c1-10-14(8-18-19-10)16(22)20-7-6-13(15(21)9-20)11-2-4-12(17)5-3-11/h2-5,8,13,15,21H,6-7,9H2,1H3,(H,18,19)/t13-,15+/m0/s1
• InChIKey: VZACEXLRCGWYHY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-(3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7199135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.123532
• LogD (pH = 7.4): 1.1237105
• Log P: 1.1237336
• Molar Refractivity: 81.4952 cm^3
• Polarizability: 30.142975 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.45
• LOG S: -2.65
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2