3-amino-N-(2-fluoro-4-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 622735
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(N1CC(N)CCC1)Nc1c(cc(cc1)C)F
• Canonical SMILES: NC1CCCN(C1)C(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C13H18FN3O/c1-9-4-5-12(11(14)7-9)16-13(18)17-6-2-3-10(15)8-17/h4-5,7,10H,2-3,6,8,15H2,1H3,(H,16,18)
• InChIKey: UZIWXGZHEZUHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-fluoro-4-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-amino-N-(2-fluoro-4-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-amino-N-(2-fluoro-4-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3297843
• LogD (pH = 7.4): -0.32717487
• Log P: 1.6494669
• Molar Refractivity: 69.8097 cm^3
• Polarizability: 25.947924 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.99
• LOG S: -1.88
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1