1-(3,4-diethoxybenzoyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 619818
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H25N3O3/c1-3-24-16-6-5-15(13-17(16)25-4-2)19(23)22-11-7-14(8-12-22)18-20-9-10-21-18/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: CMOZGKOIQKVLIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-diethoxybenzoyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(3,4-diethoxybenzoyl)-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(3,4-diethoxybenzoyl)-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1755526
• LogD (pH = 7.4): 1.8985616
• Log P: 1.9438086
• Molar Refractivity: 96.5451 cm^3
• Polarizability: 36.774685 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.75
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6