4-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-1-(4-methylbenzoyl)piperidine

• ChemBase ID: 401974
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(n(C2CCN(C(=O)c3ccc(cc3)C)CC2)ccn1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC(CC1)n1ccnc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O3/c1-16-2-4-17(5-3-16)23(27)25-11-8-19(9-12-25)26-13-10-24-22(26)18-6-7-20-21(14-18)29-15-28-20/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3
• InChIKey: HOCRPWIRWHRCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-1-(4-methylbenzoyl)piperidine
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)imidazol-1-yl]-1-(4-methylbenzoyl)piperidine
• Synonyms: 4-[2-(1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]-1-(4-methylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7642167
• LogD (pH = 7.4): 3.327376
• Log P: 3.3477519
• Molar Refractivity: 120.212 cm^3
• Polarizability: 42.536385 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.82
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3