2-[2-(1H-imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide

• ChemBase ID: 642700
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(23-20-10-5-7-17-6-1-2-9-19(17)20)25-13-4-3-8-18(25)11-14-24-15-12-22-16-24/h1-2,5-7,9-10,12,15-16,18H,3-4,8,11,13-14H2,(H,23,26)
• InChIKey: OTGGQDLEVMTVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(imidazol-1-yl)ethyl]-N-(naphthalen-1-yl)piperidine-1-carboxamide
• Synonyms: 2-[2-(1H-imidazol-1-yl)ethyl]-N-1-naphthyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.714204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6584322
• LogD (pH = 7.4): 3.1226025
• Log P: 3.1912594
• Molar Refractivity: 104.4594 cm^3
• Polarizability: 40.601963 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -4.28
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4