1-[3-(1H-imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 426052
• Molecular Formular: C20H25F3N4O
• Molecular Mass: 394.4339096
• Monoisotopic Mass: 394.1980461
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCCn1cncc1
• Canonical SMILES: O=C1CCC(N1CCCn1cncc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c21-20(22,23)17-4-1-3-16(13-17)14-24-8-7-18-5-6-19(28)27(18)11-2-10-26-12-9-25-15-26/h1,3-4,9,12-13,15,18,24H,2,5-8,10-11,14H2
• InChIKey: QACZAKUXQMCJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-[3-(1H-imidazol-1-yl)propyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7388494
• LogD (pH = 7.4): -0.18864684
• Log P: 1.9685984
• Molar Refractivity: 101.8068 cm^3
• Polarizability: 38.17879 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.78
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9