3-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-3-methylbenzoyl)piperidine

• ChemBase ID: 484824
• Molecular Formular: C20H26ClN3O
• Molecular Mass: 359.89294
• Monoisotopic Mass: 359.17644015
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)Cl)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-3-4-10-23-12-9-22-19(23)17-6-5-11-24(14-17)20(25)16-7-8-18(21)15(2)13-16/h7-9,12-13,17H,3-6,10-11,14H2,1-2H3
• InChIKey: KSQDAXVRTXXJJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-3-methylbenzoyl)piperidine
• IUPAC Traditional name: 3-(1-butylimidazol-2-yl)-1-(4-chloro-3-methylbenzoyl)piperidine
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-(4-chloro-3-methylbenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6987517
• LogD (pH = 7.4): 4.3375664
• Log P: 4.3664837
• Molar Refractivity: 102.5838 cm^3
• Polarizability: 38.963665 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.44
• LOG S: -4.76
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5