5-[({1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase ID: 495042
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1(c2cc(c3ccc(cc3)F)ccc2)CCC(NCC2NC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(N1)CNC1CCN(CC1)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O/c23-18-6-4-16(5-7-18)17-2-1-3-21(14-17)26-12-10-19(11-13-26)24-15-20-8-9-22(27)25-20/h1-7,14,19-20,24H,8-13,15H2,(H,25,27)
• InChIKey: ZEWWFYBCRKFAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({1-[3-(4-fluorophenyl)phenyl]piperidin-4-yl}amino)methyl]pyrrolidin-2-one
• Synonyms: 5-({[1-(4'-fluoro-3-biphenylyl)-4-piperidinyl]amino}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.40156844
• LogD (pH = 7.4): 0.50204045
• Log P: 2.823608
• Molar Refractivity: 105.9547 cm^3
• Polarizability: 41.758564 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.13
• LOG S: -4.55
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5