N-(2-methoxyethyl)-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 482814
• Molecular Formular: C19H27F3N2O3
• Molecular Mass: 388.4244896
• Monoisotopic Mass: 388.19737739
• SMILES: C(Oc1ccc(CN2CCC(CCC(=O)NCCOC)CC2)cc1)(F)(F)F
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H27F3N2O3/c1-26-13-10-23-18(25)7-4-15-8-11-24(12-9-15)14-16-2-5-17(6-3-16)27-19(20,21)22/h2-3,5-6,15H,4,7-14H2,1H3,(H,23,25)
• InChIKey: UXCDOEKFGCWDKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(2-methoxyethyl)-3-{1-[4-(trifluoromethoxy)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8495655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27599484
• LogD (pH = 7.4): 1.9144516
• Log P: 3.421793
• Molar Refractivity: 92.9914 cm^3
• Polarizability: 36.90084 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -3.59
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8