(3-{2-[1-(8-chloroquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 333596
• Molecular Formular: C22H28ClN5
• Molecular Mass: 397.94422
• Monoisotopic Mass: 397.2033236
• SMILES: c1(C2CN(c3nc4c(Cl)cccc4cc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ccc2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C22H28ClN5/c1-26(2)12-5-14-27-15-11-24-22(27)18-7-4-13-28(16-18)20-10-9-17-6-3-8-19(23)21(17)25-20/h3,6,8-11,15,18H,4-5,7,12-14,16H2,1-2H3
• InChIKey: RVIWCXAPPIBPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(8-chloroquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(8-chloroquinolin-2-yl)piperidin-3-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(8-chloroquinolin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.19349399
• LogD (pH = 7.4): 1.8168302
• Log P: 4.1699314
• Molar Refractivity: 116.3451 cm^3
• Polarizability: 45.438877 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -2.66
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6