1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase ID: 692221
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(C2CN(C(=O)CCOC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C16H28N4O2/c1-18(2)10-11-19-9-7-17-16(19)14-5-4-8-20(13-14)15(21)6-12-22-3/h7,9,14H,4-6,8,10-13H2,1-3H3
• InChIKey: OBJZGTBYUBXBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-methoxypropan-1-one
• Synonyms: (2-{2-[1-(3-methoxypropanoyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3323038
• LogD (pH = 7.4): -1.3768294
• Log P: 0.15247993
• Molar Refractivity: 87.3656 cm^3
• Polarizability: 33.705193 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.08
• LOG S: -2.83
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7