N-[3-(2-fluorophenyl)propyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 587814
• Molecular Formular: C17H25FN2O
• Molecular Mass: 292.3916032
• Monoisotopic Mass: 292.19509165
• SMILES: N1(C(C(=O)NCCCc2c(F)cccc2)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C17H25FN2O/c1-20-13-6-2-3-11-16(20)17(21)19-12-7-9-14-8-4-5-10-15(14)18/h4-5,8,10,16H,2-3,6-7,9,11-13H2,1H3,(H,19,21)
• InChIKey: ZKXHKPWORVVVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-fluorophenyl)propyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[3-(2-fluorophenyl)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(2-fluorophenyl)propyl]-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.067636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4634288
• LogD (pH = 7.4): 2.2344713
• Log P: 3.1921823
• Molar Refractivity: 83.4649 cm^3
• Polarizability: 32.23957 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.78
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5