methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase ID: 599390
• Molecular Formular: C20H31F3N2S
• Molecular Mass: 388.5337496
• Monoisotopic Mass: 388.21600466
• SMILES: C(c1cc(CCN2CC(CN(CCCSC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSCCCN(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H31F3N2S/c1-24(10-5-13-26-2)15-18-7-4-11-25(16-18)12-9-17-6-3-8-19(14-17)20(21,22)23/h3,6,8,14,18H,4-5,7,9-13,15-16H2,1-2H3
• InChIKey: ZQDOIYLXFJTPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC Traditional name: methyl[3-(methylsulfanyl)propyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• Synonyms: N-methyl-3-(methylthio)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0686498
• LogD (pH = 7.4): 1.3565241
• Log P: 4.6183524
• Molar Refractivity: 107.337 cm^3
• Polarizability: 40.493744 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.81
• LOG S: -4.74
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8