2-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 521430
• Molecular Formular: C15H20F2N2O
• Molecular Mass: 282.3289064
• Monoisotopic Mass: 282.15436971
• SMILES: N1(C(=O)CN)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C15H20F2N2O/c16-13-4-1-5-14(17)12(13)7-6-11-3-2-8-19(10-11)15(20)9-18/h1,4-5,11H,2-3,6-10,18H2
• InChIKey: NUMMQHVAMGVDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: (2-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47130644
• LogD (pH = 7.4): 1.2127773
• Log P: 2.016618
• Molar Refractivity: 73.9624 cm^3
• Polarizability: 28.1978 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.48
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4