1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 547392
• Molecular Formular: C18H25F2N3O2
• Molecular Mass: 353.4068064
• Monoisotopic Mass: 353.1914835
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCN1CCCCO1
• InChI: InChI=1S/C18H25F2N3O2/c19-16-6-5-14(12-17(16)20)21-15-4-3-8-22(13-15)18(24)7-10-23-9-1-2-11-25-23/h5-6,12,15,21H,1-4,7-11,13H2
• InChIKey: KFKYMIQQBQSJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: N-(3,4-difluorophenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5819973
• LogD (pH = 7.4): 1.5898046
• Log P: 1.5899049
• Molar Refractivity: 92.8077 cm^3
• Polarizability: 34.936943 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -3.19
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5