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

• ChemBase ID: 690728
• Molecular Formular: C20H29F3N2O2
• Molecular Mass: 386.4516696
• Monoisotopic Mass: 386.21811284
• SMILES: C(=O)(CC(F)(F)F)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CC(F)(F)F)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H29F3N2O2/c1-3-25(19(26)13-20(21,22)23)15-17-7-5-10-24(14-17)11-9-16-6-4-8-18(12-16)27-2/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: GURVPKKYINENTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.872973
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07591779
• LogD (pH = 7.4): 1.713118
• Log P: 3.1348915
• Molar Refractivity: 100.5684 cm^3
• Polarizability: 37.90616 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: 3.54
• LOG S: -3.36
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6