N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase ID: 720207
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C22H24FN3O2/c23-19-14-17(15-24)6-8-20(19)25-22(28)26-12-10-18(11-13-26)21(27)9-7-16-4-2-1-3-5-16/h1-6,8,14,18,21,27H,7,9-13H2,(H,25,28)
• InChIKey: IDFHQFAAZSLKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• Synonyms: N-(4-cyano-2-fluorophenyl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.32805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6196907
• LogD (pH = 7.4): 3.6196425
• Log P: 3.6196914
• Molar Refractivity: 107.5102 cm^3
• Polarizability: 40.13736 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -4.64
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 5