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

• ChemBase ID: 833550
• Molecular Formular: C19H28F2N4O
• Molecular Mass: 366.4486264
• Monoisotopic Mass: 366.22311798
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N4O/c1-2-23-8-10-24(11-9-23)14-19(26)25-7-3-4-16(13-25)22-15-5-6-17(20)18(21)12-15/h5-6,12,16,22H,2-4,7-11,13-14H2,1H3
• InChIKey: BGFOMDOLZOIVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethanone
• Synonyms: N-(3,4-difluorophenyl)-1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8386475
• LogD (pH = 7.4): 0.91871434
• Log P: 1.5379572
• Molar Refractivity: 100.4138 cm^3
• Polarizability: 37.564724 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.05
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 4