1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 526987
• Molecular Formular: C22H22F3N3O
• Molecular Mass: 401.4247896
• Monoisotopic Mass: 401.171497
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)18-7-3-5-16(13-18)9-10-17-6-4-11-27(15-17)21(29)19-14-26-28-12-2-1-8-20(19)28/h1-3,5,7-8,12-14,17H,4,6,9-11,15H2
• InChIKey: YSQINVQMNRLDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9172935
• LogD (pH = 7.4): 4.917304
• Log P: 4.917304
• Molar Refractivity: 116.734 cm^3
• Polarizability: 39.444584 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -5.49
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 5