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

• ChemBase ID: 741153
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)Cn1cncc1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C16H26N4O2/c21-16(13-19-8-5-17-14-19)20-6-2-1-3-15(20)4-7-18-9-11-22-12-10-18/h5,8,14-15H,1-4,6-7,9-13H2
• InChIKey: LXAMBDWGFDBBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 4-{2-[1-(1H-imidazol-1-ylacetyl)-2-piperidinyl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1728415
• LogD (pH = 7.4): -0.2724191
• Log P: -0.032918304
• Molar Refractivity: 85.3809 cm^3
• Polarizability: 33.061764 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.15
• LOG S: -2.87
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5