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

• ChemBase ID: 833859
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(nnc[nH]1)C1CN(C/C=C/c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H22N4O/c1-22-16-8-6-14(7-9-16)4-2-10-21-11-3-5-15(12-21)17-18-13-19-20-17/h2,4,6-9,13,15H,3,5,10-12H2,1H3,(H,18,19,20)/b4-2+
• InChIKey: UOLCTJNRDZJJEP-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.662744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83329564
• LogD (pH = 7.4): 0.94018394
• Log P: 1.8366396
• Molar Refractivity: 90.6364 cm^3
• Polarizability: 33.65899 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.11
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5