(3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide

• ChemBase ID: 368674
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O3/c1-14-13-22(9-8-19(14,24)16-6-10-25-11-7-16)18(23)21-12-15-4-2-3-5-17(15)20/h2-5,14,16,24H,6-13H2,1H3,(H,21,23)/t14-,19+/m1/s1
• InChIKey: UGOLCBYBLINKKW-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-N-[(2-fluorophenyl)methyl]-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carboxamide
• Synonyms: (3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.317308
• LogD (pH = 7.4): 1.3173081
• Log P: 1.3173081
• Molar Refractivity: 93.9855 cm^3
• Polarizability: 36.160236 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -3.28
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3