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

• ChemBase ID: 613803
• Molecular Formular: C24H32FN5O3
• Molecular Mass: 457.5409832
• Monoisotopic Mass: 457.24891813
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCN(CC2)Cc2nccn2C)CCC(=O)N1)F
• InChI: InChI=1S/C24H32FN5O3/c1-28-10-9-26-21(28)17-29-11-13-30(14-12-29)23(32)6-8-24(7-5-22(31)27-24)16-18-15-19(33-2)3-4-20(18)25/h3-4,9-10,15H,5-8,11-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: FOYPGCVZOLWAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 5-(2-fluoro-5-methoxybenzyl)-5-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-3-oxopropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.183987
• LogD (pH = 7.4): 0.77461964
• Log P: 0.79612345
• Molar Refractivity: 122.8607 cm^3
• Polarizability: 47.14261 Å^3
• Polar Surface Area: 79.7 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: 1.38
• LOG S: -1.52
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 7