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

• ChemBase ID: 643129
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: N1(C(=O)CCC1CNC1CCN(c2ccc(c3cc(F)ccc3)cc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCC1CCC(=O)N1C
• InChI: InChI=1S/C23H28FN3O/c1-26-22(9-10-23(26)28)16-25-20-11-13-27(14-12-20)21-7-5-17(6-8-21)18-3-2-4-19(24)15-18/h2-8,15,20,22,25H,9-14,16H2,1H3
• InChIKey: VZVPLFLXQQZRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16658874
• LogD (pH = 7.4): 0.7000292
• Log P: 3.0472841
• Molar Refractivity: 110.8514 cm^3
• Polarizability: 43.601624 Å^3
• Polar Surface Area: 35.58 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: 3.77
• LOG S: -5.21
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5