N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase ID: 752829
• Molecular Formular: C22H27FN2O3
• Molecular Mass: 386.4597832
• Monoisotopic Mass: 386.20057095
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cc(ccc1OC)F
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)C(CCc1ccccc1)O)F
• InChI: InChI=1S/C22H27FN2O3/c1-28-21-10-8-18(23)15-19(21)24-22(27)25-13-11-17(12-14-25)20(26)9-7-16-5-3-2-4-6-16/h2-6,8,10,15,17,20,26H,7,9,11-14H2,1H3,(H,24,27)
• InChIKey: BOAABDSCRRQBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• Synonyms: N-(5-fluoro-2-methoxyphenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.586431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6059234
• LogD (pH = 7.4): 3.605897
• Log P: 3.605924
• Molar Refractivity: 108.2518 cm^3
• Polarizability: 40.828175 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -5.01
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6