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

• ChemBase ID: 794310
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)NCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-23-16-14-21-19(23)11-10-18-9-5-6-15-24(18)20(25)22-13-12-17-7-3-2-4-8-17/h2-4,7-8,14,16,18H,5-6,9-13,15H2,1H3,(H,22,25)
• InChIKey: UKGVGCQRUUHWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.448516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9255291
• LogD (pH = 7.4): 2.6204493
• Log P: 2.6589813
• Molar Refractivity: 100.258 cm^3
• Polarizability: 38.527843 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: 2.9
• LOG S: -4.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6