N-(3,4-difluorophenyl)-1-(quinoline-6-carbonyl)piperidin-3-amine

• ChemBase ID: 396782
• Molecular Formular: C21H19F2N3O
• Molecular Mass: 367.3918664
• Monoisotopic Mass: 367.14961868
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O/c22-18-7-6-16(12-19(18)23)25-17-4-2-10-26(13-17)21(27)15-5-8-20-14(11-15)3-1-9-24-20/h1,3,5-9,11-12,17,25H,2,4,10,13H2
• InChIKey: JIVYRHSFYQIMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(quinoline-6-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(quinoline-6-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(6-quinolinylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.428447
• LogD (pH = 7.4): 3.4540288
• Log P: 3.4543602
• Molar Refractivity: 100.7779 cm^3
• Polarizability: 38.294632 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: 3.81
• LOG S: -5.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3