1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 661995
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: N1(C(=O)C2CC2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O2/c23-19-5-1-3-17(13-19)15-8-10-20(11-9-15)24-21(26)18-4-2-12-25(14-18)22(27)16-6-7-16/h1,3,5,8-11,13,16,18H,2,4,6-7,12,14H2,(H,24,26)
• InChIKey: PQAUSYSQLWDPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[4-(3-fluorophenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-(3'-fluoro-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.918217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6501071
• LogD (pH = 7.4): 3.6501071
• Log P: 3.6501074
• Molar Refractivity: 103.5163 cm^3
• Polarizability: 40.281456 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -5.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4