N-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 429112
• Molecular Formular: C19H21FN2O
• Molecular Mass: 312.3812432
• Monoisotopic Mass: 312.16379152
• SMILES: N1(C(c2ccc(cc2)F)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O/c1-14(23)21-18-10-4-15(5-11-18)13-22-12-2-3-19(22)16-6-8-17(20)9-7-16/h4-11,19H,2-3,12-13H2,1H3,(H,21,23)
• InChIKey: DBQNXTRFKXNREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66244143
• LogD (pH = 7.4): 2.4231675
• Log P: 3.4850926
• Molar Refractivity: 91.5039 cm^3
• Polarizability: 34.44805 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.65
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4