N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 684994
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H28FN3O3/c1-15-5-7-18(22)12-17(15)13-23-21(28)16-6-8-20(27)25(14-16)11-3-10-24-9-2-4-19(24)26/h5,7,12,16H,2-4,6,8-11,13-14H2,1H3,(H,23,28)
• InChIKey: DJEXLZQYKVGNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79711866
• LogD (pH = 7.4): 0.79711884
• Log P: 0.79711884
• Molar Refractivity: 104.4816 cm^3
• Polarizability: 39.75124 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.52
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7