(3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 821631
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: N1(C(=O)Nc2cc(c(cc2)F)OC)C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C17H24FN3O3/c1-24-16-9-12(5-6-13(16)18)19-17(23)21-10-14(15(22)11-21)20-7-3-2-4-8-20/h5-6,9,14-15,22H,2-4,7-8,10-11H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: AEUVULPNSMPRSU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-(piperidin-1-yl)pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-(4-fluoro-3-methoxyphenyl)-3-hydroxy-4-piperidin-1-ylpyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.22002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2922875
• LogD (pH = 7.4): 0.47873622
• Log P: 1.4367113
• Molar Refractivity: 89.8955 cm^3
• Polarizability: 34.00171 Å^3
• Polar Surface Area: 65.04 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: 1.36
• LOG S: -2.82
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3