N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide

• ChemBase ID: 454395
• Molecular Formular: C16H23F2N3O2
• Molecular Mass: 327.3695264
• Monoisotopic Mass: 327.17583343
• SMILES: C(=O)(NCC1CCN(Cc2cnc(cc2)OCC)CC1)C(F)F
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC(CC1)CNC(=O)C(F)F
• InChI: InChI=1S/C16H23F2N3O2/c1-2-23-14-4-3-13(10-19-14)11-21-7-5-12(6-8-21)9-20-16(22)15(17)18/h3-4,10,12,15H,2,5-9,11H2,1H3,(H,20,22)
• InChIKey: YRQZSMACGWKTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide
• IUPAC Traditional name: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide
• Synonyms: N-({1-[(6-ethoxypyridin-3-yl)methyl]piperidin-4-yl}methyl)-2,2-difluoroacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.596586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1122413
• LogD (pH = 7.4): 0.65103567
• Log P: 1.249235
• Molar Refractivity: 83.7515 cm^3
• Polarizability: 31.85792 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.6
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6