1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase ID: 456911
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(nc(nn1Cc1cc(ccc1)C)CC1CCN(CC1)C)Cn1nccn1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cn1nccn1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N7/c1-16-4-3-5-18(12-16)14-26-20(15-27-21-8-9-22-27)23-19(24-26)13-17-6-10-25(2)11-7-17/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3
• InChIKey: OPVZBGODYJWBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 1-methyl-4-({1-[(3-methylphenyl)methyl]-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazol-3-yl}methyl)piperidine
• Synonyms: 1-methyl-4-{[1-(3-methylbenzyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -2.97
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.4710779
• LogD (pH = 7.4): 1.2153034
• Log P: 2.74469
• Molar Refractivity: 130.4867 cm^3
• Polarizability: 40.254025 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5