N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 433898
• Molecular Formular: C24H29FN2O4
• Molecular Mass: 428.4964632
• Monoisotopic Mass: 428.21113564
• SMILES: N1(C(=O)CCC(C(=O)NC(c2cc(c(cc2)OC)OC)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C24H29FN2O4/c1-24(2,18-10-11-20(30-3)21(13-18)31-4)26-23(29)17-9-12-22(28)27(15-17)14-16-7-5-6-8-19(16)25/h5-8,10-11,13,17H,9,12,14-15H2,1-4H3,(H,26,29)
• InChIKey: KPJWSIGXELHQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[1-(3,4-dimethoxyphenyl)-1-methylethyl]-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.857478
• LogD (pH = 7.4): 2.857478
• Log P: 2.8574781
• Molar Refractivity: 115.9854 cm^3
• Polarizability: 44.735012 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.27
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5