(3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol

• ChemBase ID: 335023
• Molecular Formular: C19H20FN3OS
• Molecular Mass: 357.4450032
• Monoisotopic Mass: 357.1311115
• SMILES: c1(sc(cc1)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)c1n[nH]cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H20FN3OS/c20-14-3-1-13(2-4-14)16-8-10-23(12-18(16)24)11-15-5-6-19(25-15)17-7-9-21-22-17/h1-7,9,16,18,24H,8,10-12H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: GXMDTLOUJREHCC-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58506626
• LogD (pH = 7.4): 2.3030279
• Log P: 3.578431
• Molar Refractivity: 98.0128 cm^3
• Polarizability: 38.382034 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: 3.73
• LOG S: -3.98
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4