4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 865801
• Molecular Formular: C23H26N4
• Molecular Mass: 358.47934
• Monoisotopic Mass: 358.21574685
• SMILES: n1(c(nnc1)CC1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C23H26N4/c1-3-8-20(9-4-1)10-7-15-26-16-13-21(14-17-26)18-23-25-24-19-27(23)22-11-5-2-6-12-22/h1-12,19,21H,13-18H2/b10-7+
• InChIKey: ODGSSHINIBZEBF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0001258
• LogD (pH = 7.4): 2.7442532
• Log P: 3.9086394
• Molar Refractivity: 123.8959 cm^3
• Polarizability: 43.332985 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.8
• LOG S: -4.05
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6