2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase ID: 379478
• Molecular Formular: C15H22F2N4O2
• Molecular Mass: 328.3575864
• Monoisotopic Mass: 328.1710824
• SMILES: c1(ncc(CN2CC(CCNC(=O)C(F)F)CCC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)CCNC(=O)C(F)F
• InChI: InChI=1S/C15H22F2N4O2/c1-23-15-19-7-12(8-20-15)10-21-6-2-3-11(9-21)4-5-18-14(22)13(16)17/h7-8,11,13H,2-6,9-10H2,1H3,(H,18,22)
• InChIKey: WWZVFFNQMYHXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide
• Synonyms: 2,2-difluoro-N-(2-{1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.604625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5340555
• LogD (pH = 7.4): 0.21595576
• Log P: 0.73307794
• Molar Refractivity: 82.0576 cm^3
• Polarizability: 31.029701 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -2.82
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6