4-(4-{1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 612913
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c2n([C@@H]3c4c(CCC3)cccc4)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C20H24N6/c1-2-6-17-15(4-1)5-3-7-19(17)25-13-12-22-20(25)18-14-26(24-23-18)16-8-10-21-11-9-16/h1-2,4,6,12-14,16,19,21H,3,5,7-11H2/t19-/m0/s1
• InChIKey: HIJVLMFAVBYSLY-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38830355
• LogD (pH = 7.4): 0.28389645
• Log P: 2.893081
• Molar Refractivity: 122.8503 cm^3
• Polarizability: 39.35869 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.35
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3