4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 403889
• Molecular Formular: C27H32FN3O4
• Molecular Mass: 481.5590832
• Monoisotopic Mass: 481.23768474
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2cc(c(cc2)F)OC)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H32FN3O4/c1-19-3-5-20(6-4-19)17-30-13-14-31(18-26(30)34)25(33)10-12-27(11-9-24(32)29-27)16-21-7-8-22(28)23(15-21)35-2/h3-8,15H,9-14,16-18H2,1-2H3,(H,29,32)
• InChIKey: KDJRNQOYSOKEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-{3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2309206
• LogD (pH = 7.4): 2.2309203
• Log P: 2.2309206
• Molar Refractivity: 130.4045 cm^3
• Polarizability: 49.999268 Å^3
• Polar Surface Area: 78.95 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: 3.69
• LOG S: -2.89
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7