[2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase ID: 840005
• Molecular Formular: C17H26F3N3O
• Molecular Mass: 345.4030496
• Monoisotopic Mass: 345.20279713
• SMILES: C(c1nc(OC(CN(CCN(C)C)C)CCC=C)ccc1)(F)(F)F
• Canonical SMILES: C=CCCC(Oc1cccc(n1)C(F)(F)F)CN(CCN(C)C)C
• InChI: InChI=1S/C17H26F3N3O/c1-5-6-8-14(13-23(4)12-11-22(2)3)24-16-10-7-9-15(21-16)17(18,19)20/h5,7,9-10,14H,1,6,8,11-13H2,2-4H3
• InChIKey: ANDNNLIYWOYAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC Traditional name: [2-(dimethylamino)ethyl](methyl)(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• Synonyms: N,N,N'-trimethyl-N'-(2-{[6-(trifluoromethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51603544
• LogD (pH = 7.4): 2.113772
• Log P: 4.0175943
• Molar Refractivity: 90.5066 cm^3
• Polarizability: 34.167408 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.46
• LOG S: -4.52
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 11