methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase ID: 579987
• Molecular Formular: C16H18F3N3
• Molecular Mass: 309.3294296
• Monoisotopic Mass: 309.14528225
• SMILES: C(c1ncc(CN(C(c2cnccc2)CC)C)cc1)(F)(F)F
• Canonical SMILES: CCC(c1cccnc1)N(Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3/c1-3-14(13-5-4-8-20-10-13)22(2)11-12-6-7-15(21-9-12)16(17,18)19/h4-10,14H,3,11H2,1-2H3
• InChIKey: MSCNVCFSCAQEPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC Traditional name: methyl[1-(pyridin-3-yl)propyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• Synonyms: N-methyl-1-pyridin-3-yl-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9754471
• LogD (pH = 7.4): 2.7353284
• Log P: 3.406567
• Molar Refractivity: 79.444 cm^3
• Polarizability: 29.84096 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -1.38
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5