N-[4-(2-fluorophenoxy)phenyl]-1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidine-4-carboxamide

• ChemBase ID: 434090
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: [C@@H]1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-2-5-18-16-21(18)25(30)28-14-12-17(13-15-28)24(29)27-19-8-10-20(11-9-19)31-23-7-4-3-6-22(23)26/h3-4,6-11,17-18,21H,2,5,12-16H2,1H3,(H,27,29)/t18-,21+/m0/s1
• InChIKey: SHENSUBRLCOSDE-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-fluorophenoxy)phenyl]-1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(2-fluorophenoxy)phenyl]-1-[(1R,2S)-2-propylcyclopropanecarbonyl]piperidine-4-carboxamide
• Synonyms: N-[4-(2-fluorophenoxy)phenyl]-1-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.423769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5234175
• LogD (pH = 7.4): 4.523418
• Log P: 4.523418
• Molar Refractivity: 118.5255 cm^3
• Polarizability: 45.20311 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -7.38
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5