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

• ChemBase ID: 436520
• Molecular Formular: C16H19N5S2
• Molecular Mass: 345.48556
• Monoisotopic Mass: 345.10818763
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(Cc2sc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(s1)CN1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C16H19N5S2/c1-12-17-8-15(23-12)9-20-5-2-14(3-6-20)21-10-16(18-19-21)13-4-7-22-11-13/h4,7-8,10-11,14H,2-3,5-6,9H2,1H3
• InChIKey: ILAUCTWZYJJKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1572208
• LogD (pH = 7.4): 1.6167437
• Log P: 2.4993238
• Molar Refractivity: 104.6853 cm^3
• Polarizability: 36.772068 Å^3
• Polar Surface Area: 46.84 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: 1.95
• LOG S: -2.38
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4