1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-ethoxyethan-1-one

• ChemBase ID: 511677
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COCC)CCC1
• Canonical SMILES: CCOCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H25N3O2/c1-2-21-12-15(20)18-8-3-4-14(11-18)16-17-7-9-19(16)10-13-5-6-13/h7,9,13-14H,2-6,8,10-12H2,1H3
• InChIKey: ITAQSBAAHJVDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-ethoxyethanone
• Synonyms: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(ethoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.817894
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36756876
• LogD (pH = 7.4): 1.0054243
• Log P: 1.0342079
• Molar Refractivity: 81.3377 cm^3
• Polarizability: 31.453243 Å^3
• Polar Surface Area: 47.36 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: 1.19
• LOG S: -2.34
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6