N-(oxolan-2-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 603631
• Molecular Formular: C21H29F3N2O2
• Molecular Mass: 398.4623696
• Monoisotopic Mass: 398.21811284
• SMILES: C(c1c(CN2CCC(CCC(=O)NCC3OCCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N2O2/c22-21(23,24)19-6-2-1-4-17(19)15-26-11-9-16(10-12-26)7-8-20(27)25-14-18-5-3-13-28-18/h1-2,4,6,16,18H,3,5,7-15H2,(H,25,27)
• InChIKey: DOWOGONVGODDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(tetrahydro-2-furanylmethyl)-3-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7251625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6379085
• LogD (pH = 7.4): 2.410787
• Log P: 3.3340943
• Molar Refractivity: 103.106 cm^3
• Polarizability: 39.092125 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.65
• LOG S: -4.26
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7