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

• ChemBase ID: 545982
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1n(cc(n1)CN1CC(c2n(ccn2)C)CCC1)c1ccccc1
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H22N6/c1-22-11-9-19-18(22)15-6-5-10-23(12-15)13-16-14-24(21-20-16)17-7-3-2-4-8-17/h2-4,7-9,11,14-15H,5-6,10,12-13H2,1H3
• InChIKey: AEDLITPXHFPJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.075143814
• LogD (pH = 7.4): 1.9468414
• Log P: 2.3549376
• Molar Refractivity: 94.7316 cm^3
• Polarizability: 36.466312 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.58
• LOG S: -1.89
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4