1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 315115
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(N1CC(c2n(ccn2)CCCC)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-3-4-12-23-14-11-22-20(23)17-8-7-13-24(15-17)21(26)19-10-6-5-9-18(19)16(2)25/h5-6,9-11,14,17H,3-4,7-8,12-13,15H2,1-2H3
• InChIKey: HZZIOMQGAVSQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{2-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]phenyl}ethanone
• Synonyms: 1-(2-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479806
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1389332
• LogD (pH = 7.4): 2.7777476
• Log P: 2.8066652
• Molar Refractivity: 103.1406 cm^3
• Polarizability: 39.066833 Å^3
• Polar Surface Area: 55.2 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: 1.12
• LOG S: -2.73
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6