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

• ChemBase ID: 403878
• Molecular Formular: C26H30ClFN2O4
• Molecular Mass: 488.9788032
• Monoisotopic Mass: 488.18781335
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N2CCC(CC2)Oc2cccc(c2)Cl)CCC(=O)N1
• InChI: InChI=1S/C26H30ClFN2O4/c1-33-23-15-18(5-6-22(23)28)17-26(11-7-24(31)29-26)12-8-25(32)30-13-9-20(10-14-30)34-21-4-2-3-19(27)16-21/h2-6,15-16,20H,7-14,17H2,1H3,(H,29,31)
• InChIKey: KTZDVRWLYVQNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.450286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3024137
• LogD (pH = 7.4): 3.3024137
• Log P: 3.3024142
• Molar Refractivity: 127.8085 cm^3
• Polarizability: 49.59688 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -4.53
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7