4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide

• ChemBase ID: 520147
• Molecular Formular: C20H29F3N2O2
• Molecular Mass: 386.4516696
• Monoisotopic Mass: 386.21811284
• SMILES: C(CCC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C)(F)(F)F
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O2/c1-24(19(26)9-11-20(21,22)23)14-16-6-5-12-25(15-16)13-10-17-7-3-4-8-18(17)27-2/h3-4,7-8,16H,5-6,9-15H2,1-2H3
• InChIKey: PKYZQFQCFFIJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
• Synonyms: 4,4,4-trifluoro-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0342209
• LogD (pH = 7.4): 1.5851009
• Log P: 3.1367564
• Molar Refractivity: 100.2716 cm^3
• Polarizability: 37.906834 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.17
• LOG S: -3.76
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7