6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 623042
• Molecular Formular: C21H25F3N4O2
• Molecular Mass: 422.4440096
• Monoisotopic Mass: 422.19296072
• SMILES: c1(nc(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cnc1)C(=O)N(C)C
• Canonical SMILES: OCC1(CCN(CC1)c1cncc(n1)C(=O)N(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N4O2/c1-27(2)19(30)17-12-25-13-18(26-17)28-8-6-20(14-29,7-9-28)11-15-4-3-5-16(10-15)21(22,23)24/h3-5,10,12-13,29H,6-9,11,14H2,1-2H3
• InChIKey: CUWDWJRFWHVGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-{4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5371265
• LogD (pH = 7.4): 2.5371275
• Log P: 2.5371275
• Molar Refractivity: 108.5962 cm^3
• Polarizability: 39.609314 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -4.08
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6