4-methyl-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one

• ChemBase ID: 858084
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: n1(c(ncc1)C)CCC1CCN(C(=O)CCC(C)C)CC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)CCn1ccnc1C)C
• InChI: InChI=1S/C17H29N3O/c1-14(2)4-5-17(21)20-11-7-16(8-12-20)6-10-19-13-9-18-15(19)3/h9,13-14,16H,4-8,10-12H2,1-3H3
• InChIKey: SUQYMXJMIQQMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• IUPAC Traditional name: 4-methyl-1-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}pentan-1-one
• Synonyms: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(4-methylpentanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1462117
• LogD (pH = 7.4): 1.9140481
• Log P: 2.159125
• Molar Refractivity: 85.946 cm^3
• Polarizability: 33.24433 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: 3
• H Donor: 0
• Log P: 2.05
• LOG S: -3.88
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5