4-cyano-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 345516
• Molecular Formular: C14H16FN3O
• Molecular Mass: 261.2947432
• Monoisotopic Mass: 261.12774037
• SMILES: C(=O)(N1CCC(C#N)CC1)Nc1cc(c(cc1)F)C
• Canonical SMILES: N#CC1CCN(CC1)C(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C14H16FN3O/c1-10-8-12(2-3-13(10)15)17-14(19)18-6-4-11(9-16)5-7-18/h2-3,8,11H,4-7H2,1H3,(H,17,19)
• InChIKey: DDFVHCOACAWCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1119456
• LogD (pH = 7.4): 2.1119454
• Log P: 2.1119456
• Molar Refractivity: 72.0099 cm^3
• Polarizability: 26.129585 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.34
• LOG S: -2.52
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1