1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 396511
• Molecular Formular: C16H19FN4
• Molecular Mass: 286.3472632
• Monoisotopic Mass: 286.15937485
• SMILES: c1(nnc[nH]1)C1CN(C/C=C/c2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C16H19FN4/c17-15-7-5-13(6-8-15)3-1-9-21-10-2-4-14(11-21)16-18-12-19-20-16/h1,3,5-8,12,14H,2,4,9-11H2,(H,18,19,20)/b3-1+
• InChIKey: UPZOSYYMJVRYIQ-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.661979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46894455
• LogD (pH = 7.4): 1.30455
• Log P: 2.137013
• Molar Refractivity: 84.3896 cm^3
• Polarizability: 30.791641 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -2.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4