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

• ChemBase ID: 616218
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O/c21-16(13-18-8-3-4-9-18)20-10-2-1-5-15(20)6-11-19-12-7-17-14-19/h7,12,14-15H,1-6,8-11,13H2
• InChIKey: GTWQSTIVQCENSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-[2-(1H-imidazol-1-yl)ethyl]-1-(1-pyrrolidinylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3866796
• LogD (pH = 7.4): -0.16102742
• Log P: 0.59137964
• Molar Refractivity: 83.8474 cm^3
• Polarizability: 32.35913 Å^3
• Polar Surface Area: 41.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.24
• LOG S: -2.38
• Polar Surface Area: 41.37 Å^2