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

• ChemBase ID: 863348
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)NCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c24-19(21-11-9-17-6-2-1-3-7-17)23-13-5-4-8-18(23)10-14-22-15-12-20-16-22/h1-3,6-7,12,15-16,18H,4-5,8-11,13-14H2,(H,21,24)
• InChIKey: ZSMKLYBNVSTUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.664521
• LogD (pH = 7.4): 2.1286936
• Log P: 2.1973486
• Molar Refractivity: 95.8184 cm^3
• Polarizability: 36.766766 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -3.99
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6