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

• ChemBase ID: 454351
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H24N6O2/c1-26-14-11-23-21(26)20(29)18-10-6-12-27(15-18)22(30)19-16-28(25-24-19)13-5-9-17-7-3-2-4-8-17/h2-5,7-9,11,14,16,18H,6,10,12-13,15H2,1H3/b9-5+
• InChIKey: OSTIHHYBKPTQAR-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)-1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}piperidine
• Synonyms: (1-methyl-1H-imidazol-2-yl)[1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689068
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4882786
• LogD (pH = 7.4): 2.5042613
• Log P: 2.5044696
• Molar Refractivity: 126.1231 cm^3
• Polarizability: 42.620872 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.72
• LOG S: -4.66
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6