(1H-imidazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase ID: 496837
• Molecular Formular: C20H27F3N4
• Molecular Mass: 380.4503896
• Monoisotopic Mass: 380.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3ncc[nH]3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ncc[nH]1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4/c1-26(15-19-24-8-9-25-19)14-17-6-11-27(12-7-17)10-5-16-3-2-4-18(13-16)20(21,22)23/h2-4,8-9,13,17H,5-7,10-12,14-15H2,1H3,(H,24,25)
• InChIKey: HAMXGJIDRRQJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• Synonyms: (1H-imidazol-2-ylmethyl)methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6189165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9035685
• LogD (pH = 7.4): 1.066823
• Log P: 3.2477286
• Molar Refractivity: 102.4929 cm^3
• Polarizability: 38.35087 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.54
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 8