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

• ChemBase ID: 753751
• Molecular Formular: C20H26FN5
• Molecular Mass: 355.4523432
• Monoisotopic Mass: 355.21722408
• SMILES: n1nc(cn1CC1CN(C/C=C/C=C/c2ccc(F)cc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C/C=C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5/c21-19-9-7-17(8-10-19)5-2-1-3-11-25-12-4-6-18(14-25)15-26-16-20(13-22)23-24-26/h1-3,5,7-10,16,18H,4,6,11-15,22H2/b3-1+,5-2+
• InChIKey: MGJITHODMKRYGR-MGBLWKCQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.952352
• LogD (pH = 7.4): 0.3274429
• Log P: 2.7607403
• Molar Refractivity: 116.9061 cm^3
• Polarizability: 39.43191 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.53
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 7