N-(3,4-difluorophenyl)-1-(quinoline-3-carbonyl)piperidin-3-amine

• ChemBase ID: 568325
• Molecular Formular: C21H19F2N3O
• Molecular Mass: 367.3918664
• Monoisotopic Mass: 367.14961868
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O/c22-18-8-7-16(11-19(18)23)25-17-5-3-9-26(13-17)21(27)15-10-14-4-1-2-6-20(14)24-12-15/h1-2,4,6-8,10-12,17,25H,3,5,9,13H2
• InChIKey: GUKPCIOODQUNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(quinoline-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(quinoline-3-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(3-quinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4403634
• LogD (pH = 7.4): 3.4541817
• Log P: 3.4543602
• Molar Refractivity: 100.7779 cm^3
• Polarizability: 38.297672 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.91
• LOG S: -5.71
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3