3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 478905
• Molecular Formular: C20H20F3N3O2
• Molecular Mass: 391.3869096
• Monoisotopic Mass: 391.15076156
• SMILES: N1(C(=O)CCc2nccnc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1cnccn1
• InChI: InChI=1S/C20H20F3N3O2/c21-20(22,23)16-5-1-3-14(11-16)19(28)15-4-2-10-26(13-15)18(27)7-6-17-12-24-8-9-25-17/h1,3,5,8-9,11-12,15H,2,4,6-7,10,13H2
• InChIKey: HUBMBDMXPPNHLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(pyrazin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(2-pyrazinyl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.258911
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9956445
• LogD (pH = 7.4): 1.995649
• Log P: 1.995649
• Molar Refractivity: 96.8633 cm^3
• Polarizability: 36.33114 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -4.07
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5