[(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine

• ChemBase ID: 607392
• Molecular Formular: C19H26FN5
• Molecular Mass: 343.4416432
• Monoisotopic Mass: 343.21722408
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)C/C=C/c1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN5/c1-23(2)14-18-15-25(22-21-18)19-9-12-24(13-10-19)11-3-4-16-5-7-17(20)8-6-16/h3-8,15,19H,9-14H2,1-2H3/b4-3+
• InChIKey: YICWLRMYDAZPAN-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
• IUPAC Traditional name: [(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]dimethylamine
• Synonyms: 1-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3675617
• LogD (pH = 7.4): 1.6541117
• Log P: 2.5469956
• Molar Refractivity: 111.9376 cm^3
• Polarizability: 37.831657 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -2.15
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6