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

• ChemBase ID: 833165
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1n(cc(n1)COC)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-23-15-17-14-22(20-19-17)18-9-12-21(13-10-18)11-5-8-16-6-3-2-4-7-16/h2-8,14,18H,9-13,15H2,1H3/b8-5+
• InChIKey: BEUATUTVBVTQFP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33043692
• LogD (pH = 7.4): 1.4433409
• Log P: 2.3386736
• Molar Refractivity: 104.7456 cm^3
• Polarizability: 35.509575 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.51
• LOG S: -1.76
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 6