N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}quinoxaline-5-carboxamide

• ChemBase ID: 649410
• Molecular Formular: C20H18F3N5O
• Molecular Mass: 401.3850296
• Monoisotopic Mass: 401.14634488
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c2nccnc2ccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O/c21-20(22,23)13-6-7-17(26-11-13)28-10-2-3-14(12-28)27-19(29)15-4-1-5-16-18(15)25-9-8-24-16/h1,4-9,11,14H,2-3,10,12H2,(H,27,29)
• InChIKey: YXUFEKSBLGNYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}quinoxaline-5-carboxamide
• IUPAC Traditional name: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}quinoxaline-5-carboxamide
• Synonyms: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8153193
• LogD (pH = 7.4): 3.0003517
• Log P: 3.0033576
• Molar Refractivity: 101.2846 cm^3
• Polarizability: 38.228752 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -6.53
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3