1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 438123
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: N1(C(=O)CCC(C(=O)NCc2nc(c[nH]2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-10-21-17(23-13)11-22-19(26)15-5-6-18(25)24(12-15)8-7-14-3-2-4-16(20)9-14/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,23)(H,22,26)
• InChIKey: YQNPAJDEABXIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorophenyl)ethyl]-N-[(4-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.814061
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21798253
• LogD (pH = 7.4): 0.8309314
• Log P: 0.8503968
• Molar Refractivity: 95.6303 cm^3
• Polarizability: 36.462082 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.05
• LOG S: -3.61
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6