4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 668543
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(C(=O)c2ncsc2)CC1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(17-12-25-13-19-17)22-8-6-16(7-9-22)23-11-15(20-21-23)10-14-4-2-1-3-5-14/h1-5,11-13,16H,6-10H2
• InChIKey: YOHPGACRNMBEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC Traditional name: 4-(4-benzyl-1,2,3-triazol-1-yl)-1-(1,3-thiazole-4-carbonyl)piperidine
• Synonyms: 4-(4-benzyl-1H-1,2,3-triazol-1-yl)-1-(1,3-thiazol-4-ylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1384542
• LogD (pH = 7.4): 2.138458
• Log P: 2.138458
• Molar Refractivity: 107.861 cm^3
• Polarizability: 36.33773 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -2.41
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4