1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide

• ChemBase ID: 328893
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c19-17(24)15-9-5-10-22(12-15)18(25)16-13-23(21-20-16)11-4-8-14-6-2-1-3-7-14/h1-4,6-8,13,15H,5,9-12H2,(H2,19,24)/b8-4+
• InChIKey: VMHONNHORKUKBS-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.558044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.460537
• LogD (pH = 7.4): 1.4605371
• Log P: 1.4605371
• Molar Refractivity: 106.7995 cm^3
• Polarizability: 35.598595 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -3.15
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5