(3S,4S)-4-(4-fluorophenyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol

• ChemBase ID: 785128
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-18-8-6-15(7-9-18)19-10-11-25(14-20(19)26)13-17-12-23-24-21(17)16-4-2-1-3-5-16/h1-9,12,19-20,26H,10-11,13-14H2,(H,23,24)/t19-,20+/m0/s1
• InChIKey: MWAXTQQAGNMYCE-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65964013
• LogD (pH = 7.4): 2.371616
• Log P: 3.6688435
• Molar Refractivity: 101.3388 cm^3
• Polarizability: 39.719032 Å^3
• Polar Surface Area: 52.15 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: 3.51
• LOG S: -3.75
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4