4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 862514
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24FN3O2/c1-13(23)21-7-5-16(6-8-21)20-17-10-18(24)22(12-17)11-14-3-2-4-15(19)9-14/h2-4,9,16-17,20H,5-8,10-12H2,1H3
• InChIKey: MPESKASMSMEFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1-acetylpiperidin-4-yl)amino]-1-[(3-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-[(1-acetyl-4-piperidinyl)amino]-1-(3-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.963857
• LogD (pH = 7.4): -1.7123029
• Log P: 0.17164473
• Molar Refractivity: 89.3455 cm^3
• Polarizability: 34.591915 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.36
• LOG S: -1.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4