3-(4-tert-butylbenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine

• ChemBase ID: 554345
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: n1c(c[nH]c1C)CN1CC(C(=O)c2ccc(C(C)(C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)C1CCCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C21H29N3O/c1-15-22-12-19(23-15)14-24-11-5-6-17(13-24)20(25)16-7-9-18(10-8-16)21(2,3)4/h7-10,12,17H,5-6,11,13-14H2,1-4H3,(H,22,23)
• InChIKey: VETDNEWSOGYLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylbenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• IUPAC Traditional name: 3-(4-tert-butylbenzoyl)-1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidine
• Synonyms: (4-tert-butylphenyl){1-[(2-methyl-1H-imidazol-4-yl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.442306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8897469
• LogD (pH = 7.4): 3.2779777
• Log P: 3.5290227
• Molar Refractivity: 102.1849 cm^3
• Polarizability: 39.5391 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.06
• LOG S: -3.88
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5