1-(1,3-thiazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 672892
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(nnn(c1)CC1CCN(C(=O)c2ncsc2)CC1)c1cscc1
• Canonical SMILES: O=C(c1ncsc1)N1CCC(CC1)Cn1nnc(c1)c1ccsc1
• InChI: InChI=1S/C16H17N5OS2/c22-16(15-10-24-11-17-15)20-4-1-12(2-5-20)7-21-8-14(18-19-21)13-3-6-23-9-13/h3,6,8-12H,1-2,4-5,7H2
• InChIKey: JEOFMSIYCVIUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(1,3-thiazole-4-carbonyl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-(1,3-thiazol-4-ylcarbonyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.446865
• LogD (pH = 7.4): 2.4468665
• Log P: 2.4468665
• Molar Refractivity: 105.2356 cm^3
• Polarizability: 36.369637 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: 1.08
• LOG S: -2.75
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4