dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase ID: 531986
• Molecular Formular: C17H25F3N2
• Molecular Mass: 314.3890096
• Monoisotopic Mass: 314.19698347
• SMILES: C(CCN1C(c2ccc(CN(C)C)cc2)CCCC1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1CCC(F)(F)F)C
• InChI: InChI=1S/C17H25F3N2/c1-21(2)13-14-6-8-15(9-7-14)16-5-3-4-11-22(16)12-10-17(18,19)20/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: KLWRLSUUVOXUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC Traditional name: dimethyl({4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-[1-(3,3,3-trifluoropropyl)piperidin-2-yl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.247286
• LogD (pH = 7.4): 1.2216463
• Log P: 3.7006967
• Molar Refractivity: 84.8575 cm^3
• Polarizability: 32.011864 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.72
• LOG S: -3.66
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5