8-chloro-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 548944
• Molecular Formular: C21H25ClN4
• Molecular Mass: 368.903
• Monoisotopic Mass: 368.1767745
• SMILES: n1(c(ncc1)C)CCC1N(Cc2nc3c(Cl)cccc3cc2)CCCC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H25ClN4/c1-16-23-11-14-25(16)13-10-19-6-2-3-12-26(19)15-18-9-8-17-5-4-7-20(22)21(17)24-18/h4-5,7-9,11,14,19H,2-3,6,10,12-13,15H2,1H3
• InChIKey: OHMXVHRQDSWSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 8-chloro-2-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• Synonyms: 8-chloro-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81784844
• LogD (pH = 7.4): 3.0670452
• Log P: 3.7578983
• Molar Refractivity: 105.8634 cm^3
• Polarizability: 42.46966 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.25
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5