1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase ID: 847903
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: c1(C2CN(C(=O)CCc3c(C)cccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C22H31N3O/c1-3-4-14-24-16-13-23-22(24)20-10-7-15-25(17-20)21(26)12-11-19-9-6-5-8-18(19)2/h5-6,8-9,13,16,20H,3-4,7,10-12,14-15,17H2,1-2H3
• InChIKey: UZMJANNIGWFPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• Synonyms: 3-(1-butyl-1H-imidazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.36
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 0
• Log P: 4.2

JChem

• Molar Refractivity: 106.4314 cm^3
• Polarizability: 41.006573 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.519439
• LogD (pH = 7.4): 4.1582556
• Log P: 4.187173