1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase ID: 839443
• Molecular Formular: C21H38N6O
• Molecular Mass: 390.56602
• Monoisotopic Mass: 390.31070987
• SMILES: c1(C2CN(C(=O)CN(C3CCN(CC3)C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CN(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C21H38N6O/c1-23(2)14-15-26-13-9-22-21(26)18-6-5-10-27(16-18)20(28)17-25(4)19-7-11-24(3)12-8-19/h9,13,18-19H,5-8,10-12,14-17H2,1-4H3
• InChIKey: RJBODKMHDMOIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• Synonyms: N-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,1-dimethylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -7.787965
• LogD (pH = 7.4): -3.4643712
• Log P: 0.00789335
• Molar Refractivity: 115.0929 cm^3
• Polarizability: 44.53972 Å^3
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.65
• LOG S: -2.6
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 7