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

• ChemBase ID: 502708
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O/c1-18-7-2-3-9-20(18)13-12-19-8-6-16-27(17-19)24(28)22-11-5-4-10-21(22)23-25-14-15-26-23/h2-5,7,9-11,14-15,19H,6,8,12-13,16-17H2,1H3,(H,25,26)
• InChIKey: PRZBZYLWWBYMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354522
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3636074
• LogD (pH = 7.4): 4.9103
• Log P: 4.92924
• Molar Refractivity: 123.938 cm^3
• Polarizability: 43.720257 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5