4-(1-butyl-1H-imidazol-2-yl)-1-(2,6-difluorobenzoyl)piperidine

• ChemBase ID: 738824
• Molecular Formular: C19H23F2N3O
• Molecular Mass: 347.4022264
• Monoisotopic Mass: 347.18091881
• SMILES: C(=O)(c1c(F)cccc1F)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H23F2N3O/c1-2-3-10-23-13-9-22-18(23)14-7-11-24(12-8-14)19(25)17-15(20)5-4-6-16(17)21/h4-6,9,13-14H,2-3,7-8,10-12H2,1H3
• InChIKey: RXZSBPCFKSAITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,6-difluorobenzoyl)piperidine
• IUPAC Traditional name: 4-(1-butylimidazol-2-yl)-1-(2,6-difluorobenzoyl)piperidine
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-(2,6-difluorobenzoyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.697081
• LogD (pH = 7.4): 3.3478549
• Log P: 3.378514
• Molar Refractivity: 93.3246 cm^3
• Polarizability: 34.707294 Å^3
• Polar Surface Area: 38.13 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 1.47
• LOG S: -2.99
• Polar Surface Area: 38.13 Å^2