1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase ID: 576324
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: n1(c(CN2CC(C(=O)c3cc(OC(C)C)ccc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cncn1CC(C)C)C
• InChI: InChI=1S/C23H33N3O2/c1-17(2)13-26-16-24-12-21(26)15-25-10-6-8-20(14-25)23(27)19-7-5-9-22(11-19)28-18(3)4/h5,7,9,11-12,16-18,20H,6,8,10,13-15H2,1-4H3
• InChIKey: ONRQYHHAZOAIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(3-isopropoxybenzoyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidine
• Synonyms: {1-[(1-isobutyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}(3-isopropoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346375
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.126293
• LogD (pH = 7.4): 3.5160415
• Log P: 3.7831218
• Molar Refractivity: 113.7495 cm^3
• Polarizability: 43.964725 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.76
• LOG S: -4.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8