1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-methylphenyl)piperidine

• ChemBase ID: 694254
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O/c1-16-6-4-7-17(14-16)18-8-5-13-25(15-18)22(26)20-10-3-2-9-19(20)21-23-11-12-24-21/h2-4,6-7,9-12,14,18H,5,8,13,15H2,1H3,(H,23,24)
• InChIKey: WGZBVHJFGZTREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-methylphenyl)piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-methylphenyl)piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-3-(3-methylphenyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4744744
• LogD (pH = 7.4): 4.0211625
• Log P: 4.040103
• Molar Refractivity: 114.736 cm^3
• Polarizability: 40.106224 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.57
• LOG S: -3.91
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3