1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 857759
• Molecular Formular: C19H25N3S2
• Molecular Mass: 359.5519
• Monoisotopic Mass: 359.14898982
• SMILES: c1(ncc(s1)CN1CCN(C2CCSCC2)CC1)c1ccccc1
• Canonical SMILES: S1CCC(CC1)N1CCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N3S2/c1-2-4-16(5-3-1)19-20-14-18(24-19)15-21-8-10-22(11-9-21)17-6-12-23-13-7-17/h1-5,14,17H,6-13,15H2
• InChIKey: KWKQZEUKFSSMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(thian-4-yl)piperazine
• Synonyms: 1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6538331
• LogD (pH = 7.4): 2.4211614
• Log P: 3.430425
• Molar Refractivity: 115.198 cm^3
• Polarizability: 41.46827 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.4
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4