1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 334359
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H31N3O3/c1-19(2)32-24-8-4-6-20(16-24)26(30)21-7-5-14-28(17-21)18-25-27-13-15-29(25)22-9-11-23(31-3)12-10-22/h4,6,8-13,15-16,19,21H,5,7,14,17-18H2,1-3H3
• InChIKey: YLNYIRMTDWZBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidine
• Synonyms: (3-isopropoxyphenyl)(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.345554
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9885306
• LogD (pH = 7.4): 4.1089687
• Log P: 4.192271
• Molar Refractivity: 136.0149 cm^3
• Polarizability: 49.472527 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.97
• LOG S: -4.43
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6