1-(1H-imidazol-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase ID: 528369
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)C2CN(Cc3ncc[nH]3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H25N3O2/c1-13-9-16(10-14(2)19(13)24-3)18(23)15-5-4-8-22(11-15)12-17-20-6-7-21-17/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3,(H,20,21)
• InChIKey: UUHOTUDGOPAORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• Synonyms: [1-(1H-imidazol-2-ylmethyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.618447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6542138
• LogD (pH = 7.4): 2.646485
• Log P: 2.7217677
• Molar Refractivity: 95.4731 cm^3
• Polarizability: 36.522217 Å^3
• Polar Surface Area: 58.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -3.18
• Polar Surface Area: 58.22 Å^2