N-tert-butyl-2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase ID: 438364
• Molecular Formular: C19H28F2N2O
• Molecular Mass: 338.4352264
• Monoisotopic Mass: 338.21696997
• SMILES: N1(CC(=O)NC(C)(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N2O/c1-19(2,3)22-18(24)13-23-10-4-5-15(12-23)7-6-14-8-9-16(20)17(21)11-14/h8-9,11,15H,4-7,10,12-13H2,1-3H3,(H,22,24)
• InChIKey: ROARYECCFRWSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-tert-butyl-2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}acetamide
• Synonyms: N-(tert-butyl)-2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0139022
• LogD (pH = 7.4): 2.787994
• Log P: 3.66253
• Molar Refractivity: 92.9406 cm^3
• Polarizability: 35.522633 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.42
• LOG S: -5.44
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6