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

• ChemBase ID: 501484
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C2CN(C(=O)COc3cc(ccc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-17-6-4-8-19(14-17)27-16-20(26)25-10-5-7-18(15-25)21-22-9-11-24(21)13-12-23(2)3/h4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1-3H3
• InChIKey: FFXYSRGZPOLXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethanone
• Synonyms: N,N-dimethyl-2-(2-{1-[(3-methylphenoxy)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580109
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3648697
• LogD (pH = 7.4): 0.59060436
• Log P: 2.1199136
• Molar Refractivity: 107.2161 cm^3
• Polarizability: 41.35867 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: 1.88
• LOG S: -3.51
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7