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

• ChemBase ID: 742014
• Molecular Formular: C15H20N8S
• Molecular Mass: 344.4379
• Monoisotopic Mass: 344.15316368
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCN(CC1)C)Cn1nnnc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1cnnn1)Cc1cccs1
• InChI: InChI=1S/C15H20N8S/c1-21-6-4-12(5-7-21)23-15(10-22-11-16-19-20-22)17-14(18-23)9-13-3-2-8-24-13/h2-3,8,11-12H,4-7,9-10H2,1H3
• InChIKey: FRRKPLKZIKPDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8590053
• LogD (pH = 7.4): -0.095662504
• Log P: 1.1424521
• Molar Refractivity: 117.239 cm^3
• Polarizability: 34.509083 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -1.57
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5