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

• ChemBase ID: 843765
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccc(cc2)OCC)(C)C)C1)Cc1c(F)cccc1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)C1CCC(=O)N(C1)Cc1ccccc1F)(C)C
• InChI: InChI=1S/C24H29FN2O3/c1-4-30-20-12-10-19(11-13-20)24(2,3)26-23(29)18-9-14-22(28)27(16-18)15-17-7-5-6-8-21(17)25/h5-8,10-13,18H,4,9,14-16H2,1-3H3,(H,26,29)
• InChIKey: NZZJOXVSNDZGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.553587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3719573
• LogD (pH = 7.4): 3.371957
• Log P: 3.3719573
• Molar Refractivity: 114.2708 cm^3
• Polarizability: 44.03791 Å^3
• Polar Surface Area: 58.64 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: 3.73
• LOG S: -5.01
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5