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

• ChemBase ID: 550284
• Molecular Formular: C20H25N5S
• Molecular Mass: 367.511
• Monoisotopic Mass: 367.18306683
• SMILES: c1(nc(nn1Cc1ccccc1)CC1CCN(CC1)C)Cc1ncsc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)Cc1cscn1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5S/c1-24-9-7-16(8-10-24)11-19-22-20(12-18-14-26-15-21-18)25(23-19)13-17-5-3-2-4-6-17/h2-6,14-16H,7-13H2,1H3
• InChIKey: HQWFPKOWLQHLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26389492
• LogD (pH = 7.4): 1.9494042
• Log P: 3.482237
• Molar Refractivity: 117.6729 cm^3
• Polarizability: 40.341675 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.13
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6