3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 650816
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-3-20-22-16(2)19(24-20)15-25-13-11-17(12-14-25)9-10-21(26)23-18-7-5-4-6-8-18/h4-8,17H,3,9-15H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: CQXDZDLPVZVXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47109
• LogD (pH = 7.4): 1.6884236
• Log P: 2.811727
• Molar Refractivity: 106.9274 cm^3
• Polarizability: 40.679268 Å^3
• Polar Surface Area: 61.02 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: 3.0
• LOG S: -4.89
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6