2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 578964
• Molecular Formular: C20H21F3N2O
• Molecular Mass: 362.3887496
• Monoisotopic Mass: 362.16059796
• SMILES: C(=O)(c1c(c(ccc1F)F)F)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1c(F)ccc(c1F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H21F3N2O/c21-16-8-9-17(22)19(23)18(16)20(26)24-15-7-4-11-25(13-15)12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,24,26)
• InChIKey: XBPYUWCGWDLBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 2,3,6-trifluoro-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 2,3,6-trifluoro-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.287541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5295849
• LogD (pH = 7.4): 3.290776
• Log P: 3.9730113
• Molar Refractivity: 95.2802 cm^3
• Polarizability: 35.412796 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.78
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5