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

• ChemBase ID: 464033
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C2CN(C(=O)c3cc4c(nccc4)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C22H27N5O/c1-25(2)13-14-26-12-10-24-21(26)19-6-4-11-27(16-19)22(28)18-7-8-20-17(15-18)5-3-9-23-20/h3,5,7-10,12,15,19H,4,6,11,13-14,16H2,1-2H3
• InChIKey: PKVPCKYVRSVMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3966341
• LogD (pH = 7.4): 0.57193893
• Log P: 2.1014178
• Molar Refractivity: 110.8046 cm^3
• Polarizability: 43.488342 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.55
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5