N-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 704830
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-26-16-5-2-14(3-6-16)8-11-23-13-15(4-7-18(23)24)19(25)22-12-17-20-9-10-21-17/h2-3,5-6,9-10,15H,4,7-8,11-13H2,1H3,(H,20,21)(H,22,25)
• InChIKey: UUVKWUHBTPUQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.541582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21477789
• LogD (pH = 7.4): 0.3936154
• Log P: 0.41865346
• Molar Refractivity: 97.2856 cm^3
• Polarizability: 37.532356 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7