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

• ChemBase ID: 437091
• Molecular Formular: C27H30F2N4O3
• Molecular Mass: 496.5489064
• Monoisotopic Mass: 496.22859728
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N2CCCCC2c2nc3c([nH]2)ccc(c3)F)CCC(=O)N1)F
• InChI: InChI=1S/C27H30F2N4O3/c1-36-19-6-7-20(29)17(14-19)16-27(11-9-24(34)32-27)12-10-25(35)33-13-3-2-4-23(33)26-30-21-8-5-18(28)15-22(21)31-26/h5-8,14-15,23H,2-4,9-13,16H2,1H3,(H,30,31)(H,32,34)
• InChIKey: FRMRPYSVPIVLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-oxopropyl}-5-[(2-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
• Synonyms: 5-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-5-(2-fluoro-5-methoxybenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.225853
• LogD (pH = 7.4): 3.3334696
• Log P: 3.3350804
• Molar Refractivity: 129.9733 cm^3
• Polarizability: 50.997055 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.25
• LOG S: -5.03
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6