(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase ID: 396652
• Molecular Formular: C17H25FN2O2
• Molecular Mass: 308.3910032
• Monoisotopic Mass: 308.19000627
• SMILES: [C@@H]1(C(=O)NCC(C)C)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: CC(CNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)F)C
• InChI: InChI=1S/C17H25FN2O2/c1-12(2)8-20-17(21)14-6-13(9-19-10-14)11-22-16-5-3-4-15(18)7-16/h3-5,7,12-14,19H,6,8-11H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: OCQYUCICWQOPJZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• Synonyms: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-isobutyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0097704
• LogD (pH = 7.4): 0.17474306
• Log P: 2.1438808
• Molar Refractivity: 84.1622 cm^3
• Polarizability: 32.93057 Å^3
• Polar Surface Area: 50.36 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: 3.02
• LOG S: -3.26
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5