N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 637312
• Molecular Formular: C21H25F3N2O3
• Molecular Mass: 410.4300096
• Monoisotopic Mass: 410.18172733
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3oc(cc3)COC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O3/c1-28-14-19-8-7-18(29-19)13-26-9-3-4-15(12-26)11-25-20(27)16-5-2-6-17(10-16)21(22,23)24/h2,5-8,10,15H,3-4,9,11-14H2,1H3,(H,25,27)
• InChIKey: HXVVWPIBGDADIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4588023
• LogD (pH = 7.4): 2.2315953
• Log P: 3.0348718
• Molar Refractivity: 104.6252 cm^3
• Polarizability: 38.76254 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.67
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 6