1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-2-one

• ChemBase ID: 685589
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1(c(CN2C(=O)CCCC2)cnc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCCN1Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C16H19N3O/c20-16-8-4-5-9-18(16)12-15-10-17-13-19(15)11-14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8-9,11-12H2
• InChIKey: AKKTZZCEQBOKNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-2-one
• IUPAC Traditional name: 1-[(3-benzylimidazol-4-yl)methyl]piperidin-2-one
• Synonyms: 1-[(1-benzyl-1H-imidazol-5-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0958976
• LogD (pH = 7.4): 1.5329093
• Log P: 1.5627888
• Molar Refractivity: 78.7098 cm^3
• Polarizability: 30.021954 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.11
• LOG S: -2.11
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4