1-(1-{1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 760047
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: n1nc(cn1C1CCN(CC1)C/C=C/C=C/c1ccc(F)cc1)C(O)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/C=C/CN1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C20H25FN4O/c1-16(26)20-15-25(23-22-20)19-10-13-24(14-11-19)12-4-2-3-5-17-6-8-18(21)9-7-17/h2-9,15-16,19,26H,10-14H2,1H3/b4-2+,5-3+
• InChIKey: SEYKKULOJCQRTM-ZUVMSYQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-{1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 1-(1-{1-[(2E,4E)-5-(4-fluorophenyl)penta-2,4-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.015199023
• LogD (pH = 7.4): 1.7562536
• Log P: 2.934229
• Molar Refractivity: 115.0233 cm^3
• Polarizability: 38.526337 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.28
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6