1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(thian-4-yl)piperazine

• ChemBase ID: 716831
• Molecular Formular: C16H28N4OS
• Molecular Mass: 324.48472
• Monoisotopic Mass: 324.19838254
• SMILES: c1(n(ccn1)CCOC)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H28N4OS/c1-21-11-10-20-5-4-17-16(20)14-18-6-8-19(9-7-18)15-2-12-22-13-3-15/h4-5,15H,2-3,6-14H2,1H3
• InChIKey: ZAWWHWULBQZGLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-(thian-4-yl)piperazine
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.693208
• LogD (pH = 7.4): -0.6220931
• Log P: 0.7458194
• Molar Refractivity: 93.3259 cm^3
• Polarizability: 36.347893 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.09
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6