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

• ChemBase ID: 688867
• Molecular Formular: C15H18F2N2O
• Molecular Mass: 280.3130264
• Monoisotopic Mass: 280.13871965
• SMILES: N1(C(=O)CC=C)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H18F2N2O/c1-2-4-15(20)19-8-3-5-12(10-19)18-11-6-7-13(16)14(17)9-11/h2,6-7,9,12,18H,1,3-5,8,10H2
• InChIKey: MTZKYJIKGTYDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.271688
• LogD (pH = 7.4): 2.2834952
• Log P: 2.2836478
• Molar Refractivity: 75.4581 cm^3
• Polarizability: 27.649818 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.76
• LOG S: -3.71
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4