dimethyl(2-{2-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 861111
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C2CN(C(=O)c3cc4nccnc4cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)12-13-26-11-9-24-20(26)17-4-3-10-27(15-17)21(28)16-5-6-18-19(14-16)23-8-7-22-18/h5-9,11,14,17H,3-4,10,12-13,15H2,1-2H3
• InChIKey: LLEFHEDXODSKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(quinoxaline-6-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(quinoxalin-6-ylcarbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2152035
• LogD (pH = 7.4): -0.25971353
• Log P: 1.2695957
• Molar Refractivity: 108.2757 cm^3
• Polarizability: 42.590164 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.09
• LOG S: -3.19
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5