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

• ChemBase ID: 663070
• Molecular Formular: C22H31FN2O4
• Molecular Mass: 406.4909432
• Monoisotopic Mass: 406.2267857
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C22H31FN2O4/c1-28-15-16-4-3-11-25(14-16)21(27)8-10-22(9-7-20(26)24-22)13-17-12-18(29-2)5-6-19(17)23/h5-6,12,16H,3-4,7-11,13-15H2,1-2H3,(H,24,26)
• InChIKey: RXURPEWOLBBIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.529084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.509501
• LogD (pH = 7.4): 1.5095016
• Log P: 1.5095018
• Molar Refractivity: 108.2142 cm^3
• Polarizability: 41.827446 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: 1.15
• LOG S: -2.28
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6