2-cyclopentyl-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 864759
• Molecular Formular: C18H29N3O
• Molecular Mass: 303.44236
• Monoisotopic Mass: 303.23106256
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CC2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CC1CCCC1
• InChI: InChI=1S/C18H29N3O/c1-14(2)21-11-9-19-18(21)16-8-5-10-20(13-16)17(22)12-15-6-3-4-7-15/h9,11,14-16H,3-8,10,12-13H2,1-2H3
• InChIKey: IKSVIFIBTYKSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(cyclopentylacetyl)-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0467796
• LogD (pH = 7.4): 2.6744516
• Log P: 2.7018623
• Molar Refractivity: 88.5374 cm^3
• Polarizability: 34.43286 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: 2.82
• LOG S: -3.82
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4