4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

• ChemBase ID: 795151
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H26N6/c1-25-20(16-27-15-11-22-17-27)23-24-21(25)19-9-13-26(14-10-19)12-5-8-18-6-3-2-4-7-18/h2-8,11,15,17,19H,9-10,12-14,16H2,1H3/b8-5+
• InChIKey: QSZKLFFGYYMEMN-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3183424
• LogD (pH = 7.4): 0.91412884
• Log P: 1.9649252
• Molar Refractivity: 111.015 cm^3
• Polarizability: 41.076992 Å^3
• Polar Surface Area: 51.77 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: 2.1
• LOG S: -2.63
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6