1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide

• ChemBase ID: 409373
• Molecular Formular: C22H27F3N4O2
• Molecular Mass: 436.4705896
• Monoisotopic Mass: 436.20861078
• SMILES: C(c1cnc(N2CC(NC(=O)C3CCN(Cc4occc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N4O2/c23-22(24,25)17-5-6-20(26-13-17)29-9-1-3-18(14-29)27-21(30)16-7-10-28(11-8-16)15-19-4-2-12-31-19/h2,4-6,12-13,16,18H,1,3,7-11,14-15H2,(H,27,30)
• InChIKey: TUPXFJUXCYOUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17527997
• LogD (pH = 7.4): 2.1311667
• Log P: 3.0946963
• Molar Refractivity: 111.9515 cm^3
• Polarizability: 41.48915 Å^3
• Polar Surface Area: 61.61 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: 3.09
• LOG S: -5.35
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5