N-(2-fluorophenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 472375
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1c(F)cccc1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C22H25FN2O3/c1-15(2)28-18-9-5-7-16(13-18)21(26)17-8-6-12-25(14-17)22(27)24-20-11-4-3-10-19(20)23/h3-5,7,9-11,13,15,17H,6,8,12,14H2,1-2H3,(H,24,27)
• InChIKey: BLEBOXITSNUPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-(3-isopropoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(2-fluorophenyl)-3-(3-isopropoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.066433
• LogD (pH = 7.4): 4.066395
• Log P: 4.0664334
• Molar Refractivity: 107.2831 cm^3
• Polarizability: 40.337887 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -5.71
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4