4-(4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 830667
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(c2n(C(c3sccc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC(n1ccnc1c1nnn(c1)C1CCNCC1)c1cccs1
• InChI: InChI=1S/C16H20N6S/c1-12(15-3-2-10-23-15)21-9-8-18-16(21)14-11-22(20-19-14)13-4-6-17-7-5-13/h2-3,8-13,17H,4-7H2,1H3
• InChIKey: DNNNXFRROUEFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[1-(thiophen-2-yl)ethyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[1-(2-thienyl)ethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0471903
• LogD (pH = 7.4): -0.37543344
• Log P: 2.2337444
• Molar Refractivity: 111.9772 cm^3
• Polarizability: 35.130722 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -1.36
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4