5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline

• ChemBase ID: 578471
• Molecular Formular: C16H18F2N2
• Molecular Mass: 276.3243264
• Monoisotopic Mass: 276.14380503
• SMILES: C1(CCN(Cc2c3c(nccc3)c(cc2)C)CC1)(F)F
• Canonical SMILES: Cc1ccc(c2c1nccc2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H18F2N2/c1-12-4-5-13(14-3-2-8-19-15(12)14)11-20-9-6-16(17,18)7-10-20/h2-5,8H,6-7,9-11H2,1H3
• InChIKey: RZMIORFPKFQTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline
• IUPAC Traditional name: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline
• Synonyms: 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.83023447
• LogD (pH = 7.4): 2.5917315
• Log P: 3.6554427
• Molar Refractivity: 75.1658 cm^3
• Polarizability: 29.911325 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.9
• LOG S: -1.83
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2