N-[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine

• ChemBase ID: 560503
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(c(ncc1)CC)CC(NC1CCN(C(=O)c2ccc(cc2)C)CC1)C
• Canonical SMILES: CCc1nccn1CC(NC1CCN(CC1)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-20-22-11-14-25(20)15-17(3)23-19-9-12-24(13-10-19)21(26)18-7-5-16(2)6-8-18/h5-8,11,14,17,19,23H,4,9-10,12-13,15H2,1-3H3
• InChIKey: VTKYKSGZIDWULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-ethyl-1H-imidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(2-ethylimidazol-1-yl)propan-2-yl]-1-(4-methylbenzoyl)piperidin-4-amine
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)-1-methylethyl]-1-(4-methylbenzoyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5678455
• LogD (pH = 7.4): -0.14860243
• Log P: 2.5755203
• Molar Refractivity: 105.5543 cm^3
• Polarizability: 40.389866 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: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6