N-(2-chlorophenyl)-3-[(3-fluorophenyl)amino]piperidine-1-carboxamide

• ChemBase ID: 563093
• Molecular Formular: C18H19ClFN3O
• Molecular Mass: 347.8143632
• Monoisotopic Mass: 347.12006814
• SMILES: C(=O)(N1CC(Nc2cc(F)ccc2)CCC1)Nc1c(Cl)cccc1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H19ClFN3O/c19-16-8-1-2-9-17(16)22-18(24)23-10-4-7-15(12-23)21-14-6-3-5-13(20)11-14/h1-3,5-6,8-9,11,15,21H,4,7,10,12H2,(H,22,24)
• InChIKey: XKMZXLZKSJBFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-[(3-fluorophenyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-[(3-fluorophenyl)amino]piperidine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-3-[(3-fluorophenyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.062962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8032026
• LogD (pH = 7.4): 3.8114576
• Log P: 3.811573
• Molar Refractivity: 95.9063 cm^3
• Polarizability: 35.27794 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.94
• LOG S: -5.63
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3