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

• ChemBase ID: 437237
• Molecular Formular: C15H20F2N2O2
• Molecular Mass: 298.3283064
• Monoisotopic Mass: 298.14928433
• SMILES: N1(C(=O)CCOC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H20F2N2O2/c1-21-8-6-15(20)19-7-2-3-12(10-19)18-11-4-5-13(16)14(17)9-11/h4-5,9,12,18H,2-3,6-8,10H2,1H3
• InChIKey: CAOIMRHHNKXCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.495499
• LogD (pH = 7.4): 1.505296
• Log P: 1.5054224
• Molar Refractivity: 77.3389 cm^3
• Polarizability: 28.640923 Å^3
• Polar Surface Area: 41.57 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: 2.52
• LOG S: -3.28
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4