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

• ChemBase ID: 503600
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H26N6/c1-16-11-19(22-21-16)14-25-9-7-18(8-10-25)13-26-15-20(23-24-26)12-17-5-3-2-4-6-17/h2-6,11,15,18H,7-10,12-14H2,1H3,(H,21,22)
• InChIKey: LXIBDYJDPRYFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.58
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.2060196
• LogD (pH = 7.4): 1.952035
• Log P: 2.5533752
• Molar Refractivity: 115.6699 cm^3
• Polarizability: 39.38683 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.609177
• H Acceptors: 4