1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 726838
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)CCC
• InChI: InChI=1S/C16H27N3O/c1-3-5-10-19-13-9-17-16(19)14-7-11-18(12-8-14)15(20)6-4-2/h9,13-14H,3-8,10-12H2,1-2H3
• InChIKey: MSDZCFPXSADRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]butan-1-one
• Synonyms: 4-(1-butyl-1H-imidazol-2-yl)-1-butyrylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.702607
• LogD (pH = 7.4): 2.353381
• Log P: 2.3840404
• Molar Refractivity: 81.4492 cm^3
• Polarizability: 31.478355 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.53
• LOG S: -3.38
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6