N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 556686
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O2/c24-18-9-8-16(19(25)22-13-17-20-10-11-21-17)14-23(18)12-4-7-15-5-2-1-3-6-15/h1-3,5-6,10-11,16H,4,7-9,12-14H2,(H,20,21)(H,22,25)
• InChIKey: NKSUSWRGWHWFPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38746202
• LogD (pH = 7.4): 0.9958555
• Log P: 1.0208933
• Molar Refractivity: 95.4234 cm^3
• Polarizability: 36.84155 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.31
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7