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

• ChemBase ID: 597723
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCc1ccccc1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C20H27N7/c1-25-19(14-27-16-21-15-22-27)23-24-20(25)18-9-12-26(13-10-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,15-16,18H,5,8-14H2,1H3
• InChIKey: SENMKRGHTKLLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6090696
• LogD (pH = 7.4): -0.19467235
• Log P: 1.7243737
• Molar Refractivity: 120.2784 cm^3
• Polarizability: 40.274586 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: 1.81
• LOG S: -2.4
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 7