2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 521653
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H26N4OS/c25-19(16-24-9-8-21-20(24)17-4-2-1-3-5-17)23-12-10-22(11-13-23)18-6-14-26-15-7-18/h1-5,8-9,18H,6-7,10-16H2
• InChIKey: UEOABGQMTJOSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(thian-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-[4-(thian-4-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.93864536
• LogD (pH = 7.4): 1.3405635
• Log P: 1.9213947
• Molar Refractivity: 117.2145 cm^3
• Polarizability: 42.007824 Å^3
• Polar Surface Area: 41.37 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: 2.13
• LOG S: -3.72
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4