1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 376191
• Molecular Formular: C16H25N5S
• Molecular Mass: 319.4682
• Monoisotopic Mass: 319.18306683
• SMILES: n1nn(c(n1)C)CCCN1C(CCc2sccc2)CCCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H25N5S/c1-14-17-18-19-21(14)12-5-11-20-10-3-2-6-15(20)8-9-16-7-4-13-22-16/h4,7,13,15H,2-3,5-6,8-12H2,1H3
• InChIKey: HPTRLCKAUVXITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5439494
• LogD (pH = 7.4): 0.75925356
• Log P: 2.8350983
• Molar Refractivity: 103.6845 cm^3
• Polarizability: 34.457485 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -3.05
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7