1-(cyclohexylmethyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 452660
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3cncc3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C23H30N4O2/c28-22-11-10-20(16-27(22)15-18-6-2-1-3-7-18)23(29)25-14-19-8-4-5-9-21(19)26-13-12-24-17-26/h4-5,8-9,12-13,17-18,20H,1-3,6-7,10-11,14-16H2,(H,25,29)
• InChIKey: LDYZJPABNMLUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-{[2-(imidazol-1-yl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(1H-imidazol-1-yl)benzyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0111258
• LogD (pH = 7.4): 2.4535685
• Log P: 2.4859416
• Molar Refractivity: 122.8664 cm^3
• Polarizability: 44.151794 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.32
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6