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

• ChemBase ID: 378820
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: n1c(c[nH]c1CCCC)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H33N3O2/c1-4-5-11-22-24-14-20(25-22)16-26-12-7-9-19(15-26)23(27)18-8-6-10-21(13-18)28-17(2)3/h6,8,10,13-14,17,19H,4-5,7,9,11-12,15-16H2,1-3H3,(H,24,25)
• InChIKey: QZXKREOFUVEDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6828296
• LogD (pH = 7.4): 4.007345
• Log P: 4.189351
• Molar Refractivity: 112.9785 cm^3
• Polarizability: 43.96805 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -4.87
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6