N3-[3-(2-fluorophenyl)propyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 787552
• Molecular Formular: C16H22FN3O2
• Molecular Mass: 307.3631832
• Monoisotopic Mass: 307.16960518
• SMILES: N1(C(=O)N)CC(C(=O)NCCCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCc1ccccc1F
• InChI: InChI=1S/C16H22FN3O2/c17-14-8-2-1-5-12(14)6-3-9-19-15(21)13-7-4-10-20(11-13)16(18)22/h1-2,5,8,13H,3-4,6-7,9-11H2,(H2,18,22)(H,19,21)
• InChIKey: MVDVXBKEFXGNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[3-(2-fluorophenyl)propyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[3-(2-fluorophenyl)propyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[3-(2-fluorophenyl)propyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.996772
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3296746
• LogD (pH = 7.4): 1.3296747
• Log P: 1.3296747
• Molar Refractivity: 82.0678 cm^3
• Polarizability: 31.26757 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.43
• LOG S: -1.81
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5