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

• ChemBase ID: 425438
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C2CN(C(=O)c3nc4c(cc3)cccc4)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-25(2)14-15-26-13-11-23-21(26)18-7-5-12-27(16-18)22(28)20-10-9-17-6-3-4-8-19(17)24-20/h3-4,6,8-11,13,18H,5,7,12,14-16H2,1-2H3
• InChIKey: MVCSTMJDFJLRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9975177
• LogD (pH = 7.4): 0.95795906
• Log P: 2.4872682
• Molar Refractivity: 110.4326 cm^3
• Polarizability: 43.496006 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: 1.06
• LOG S: -2.86
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5