4-(dimethylamino)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-one

• ChemBase ID: 470373
• Molecular Formular: C20H29F3N2O
• Molecular Mass: 370.4522696
• Monoisotopic Mass: 370.22319822
• SMILES: C(c1c(CCC2CN(C(=O)CCCN(C)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: CN(CCCC(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H29F3N2O/c1-24(2)13-6-10-19(26)25-14-5-7-16(15-25)11-12-17-8-3-4-9-18(17)20(21,22)23/h3-4,8-9,16H,5-7,10-15H2,1-2H3
• InChIKey: FYPUSNIXNNVAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 4-(dimethylamino)-1-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)butan-1-one
• Synonyms: N,N-dimethyl-4-oxo-4-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)-1-butanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53713393
• LogD (pH = 7.4): 1.7226522
• Log P: 3.950365
• Molar Refractivity: 99.027 cm^3
• Polarizability: 37.169647 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.14
• LOG S: -5.44
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8