N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 372717
• Molecular Formular: C23H22FN3O
• Molecular Mass: 375.4386832
• Monoisotopic Mass: 375.17469056
• SMILES: N1(C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccn1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O/c24-19-11-9-17(10-12-19)18-5-3-7-20(15-18)26-23(28)22-8-4-14-27(22)16-21-6-1-2-13-25-21/h1-3,5-7,9-13,15,22H,4,8,14,16H2,(H,26,28)
• InChIKey: UCMZTFVCFOJBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)phenyl]-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: N-(4'-fluoro-3-biphenylyl)-1-(2-pyridinylmethyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1174603
• LogD (pH = 7.4): 4.0537376
• Log P: 4.098408
• Molar Refractivity: 108.9224 cm^3
• Polarizability: 42.672073 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -4.89
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5