5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one

• ChemBase ID: 353750
• Molecular Formular: C25H31FN4O4
• Molecular Mass: 470.5364432
• Monoisotopic Mass: 470.23293371
• SMILES: c1(C(=O)C2CN(C(=O)CCC3(NC(=O)CC3)Cc3c(cc(cc3)OC)F)CCC2)n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N2CCCC(C2)C(=O)c2nccn2C)CCC(=O)N1
• InChI: InChI=1S/C25H31FN4O4/c1-29-13-11-27-24(29)23(33)18-4-3-12-30(16-18)22(32)8-10-25(9-7-21(31)28-25)15-17-5-6-19(34-2)14-20(17)26/h5-6,11,13-14,18H,3-4,7-10,12,15-16H2,1-2H3,(H,28,31)
• InChIKey: PIPQEXQCINSPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[(2-fluoro-4-methoxyphenyl)methyl]-5-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}pyrrolidin-2-one
• Synonyms: 5-(2-fluoro-4-methoxybenzyl)-5-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353463
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4959748
• LogD (pH = 7.4): 1.5119575
• Log P: 1.5121664
• Molar Refractivity: 124.3932 cm^3
• Polarizability: 47.552967 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -2.99
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7