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

• ChemBase ID: 497957
• Molecular Formular: C18H26N8
• Molecular Mass: 354.45264
• Monoisotopic Mass: 354.22804287
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H26N8/c1-2-17-20-8-12-24(17)10-3-11-25-13-9-21-18(25)16-14-26(23-22-16)15-4-6-19-7-5-15/h8-9,12-15,19H,2-7,10-11H2,1H3
• InChIKey: NDVBPOKHNRWZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.313531
• LogD (pH = 7.4): -1.8370003
• Log P: 0.97030205
• Molar Refractivity: 121.9294 cm^3
• Polarizability: 38.661343 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -1.92
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 7