8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 514127
• Molecular Formular: C19H20ClN3O
• Molecular Mass: 341.8346
• Monoisotopic Mass: 341.12948996
• SMILES: c1(noc(c1)C)C1N(Cc2nc3c(Cl)cccc3cc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H20ClN3O/c1-13-11-17(22-24-13)18-7-2-3-10-23(18)12-15-9-8-14-5-4-6-16(20)19(14)21-15/h4-6,8-9,11,18H,2-3,7,10,12H2,1H3
• InChIKey: RJCVDPFGFOBSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-chloro-2-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}quinoline
• Synonyms: 8-chloro-2-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7405841
• LogD (pH = 7.4): 4.1803665
• Log P: 4.190188
• Molar Refractivity: 95.374 cm^3
• Polarizability: 38.01229 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -2.92
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3