1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one

• ChemBase ID: 519596
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCOCC)CC1)CC1CC1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H27N3O2/c1-2-22-12-7-16(21)19-9-5-15(6-10-19)17-18-8-11-20(17)13-14-3-4-14/h8,11,14-15H,2-7,9-10,12-13H2,1H3
• InChIKey: HZWULCAXJQGNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one
• IUPAC Traditional name: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-ethoxypropan-1-one
• Synonyms: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxypropanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43496102
• LogD (pH = 7.4): 1.0847957
• Log P: 1.1153132
• Molar Refractivity: 86.1911 cm^3
• Polarizability: 33.291405 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.55
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7