1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 543383
• Molecular Formular: C18H27N5OS
• Molecular Mass: 361.50488
• Monoisotopic Mass: 361.19363151
• SMILES: s1c(ccc1CN1CCN(CCn2ncnc2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H27N5OS/c1-2-12-24-17(3-1)18-5-4-16(25-18)13-22-8-6-21(7-9-22)10-11-23-15-19-14-20-23/h4-5,14-15,17H,1-3,6-13H2
• InChIKey: HPMWCGLNXUGWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.049448024
• LogD (pH = 7.4): 1.6573591
• Log P: 2.1360543
• Molar Refractivity: 112.8706 cm^3
• Polarizability: 38.811855 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.36
• LOG S: -1.14
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6