3-(1-butyl-1H-imidazol-2-yl)-1-(4-fluoro-3-methoxybenzoyl)piperidine

• ChemBase ID: 842595
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)F)OC)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C20H26FN3O2/c1-3-4-10-23-12-9-22-19(23)16-6-5-11-24(14-16)20(25)15-7-8-17(21)18(13-15)26-2/h7-9,12-13,16H,3-6,10-11,14H2,1-2H3
• InChIKey: CDDFFDHKMXPPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5663164
• LogD (pH = 7.4): 3.2051308
• Log P: 3.2340484
• Molar Refractivity: 99.4174 cm^3
• Polarizability: 37.526707 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.35
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6