dimethyl(2-{2-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 410898
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C(=O)(c1c2nccnc2ccc1)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cccc2c1nccn2)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)13-14-26-12-10-24-20(26)16-5-4-11-27(15-16)21(28)17-6-3-7-18-19(17)23-9-8-22-18/h3,6-10,12,16H,4-5,11,13-15H2,1-2H3
• InChIKey: IJAKIIKILIKVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(quinoxaline-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-{2-[1-(5-quinoxalinylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2151897
• LogD (pH = 7.4): -0.25971338
• Log P: 1.2695957
• Molar Refractivity: 108.2757 cm^3
• Polarizability: 42.59463 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: -0.9
• LOG S: -2.5
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5