2-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

• ChemBase ID: 440998
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(nc(n(n1)Cc1ccccc1)CCC1N(C)CCCC1)Cn1ncnc1
• Canonical SMILES: CN1CCCCC1CCc1nc(nn1Cc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-25-12-6-5-9-18(25)10-11-20-23-19(14-26-16-21-15-22-26)24-27(20)13-17-7-3-2-4-8-17/h2-4,7-8,15-16,18H,5-6,9-14H2,1H3
• InChIKey: VUYJSTKGJSUILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine
• IUPAC Traditional name: 2-{2-[2-benzyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl}-1-methylpiperidine
• Synonyms: 2-{2-[1-benzyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6740803
• LogD (pH = 7.4): 0.9757891
• Log P: 2.6015334
• Molar Refractivity: 130.0852 cm^3
• Polarizability: 40.338 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.84
• LOG S: -2.43
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 7