1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 470055
• Molecular Formular: C19H27N3OS
• Molecular Mass: 345.50218
• Monoisotopic Mass: 345.1874835
• SMILES: N1(C(=O)CCCc2sccc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCCc1cccs1
• InChI: InChI=1S/C19H27N3OS/c1-21-14-12-20-18(21)11-10-16-6-2-3-13-22(16)19(23)9-4-7-17-8-5-15-24-17/h5,8,12,14-16H,2-4,6-7,9-11,13H2,1H3
• InChIKey: SUPZXUHLHXUUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• Synonyms: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[4-(2-thienyl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6586225
• LogD (pH = 7.4): 3.353543
• Log P: 3.392075
• Molar Refractivity: 98.2848 cm^3
• Polarizability: 37.883278 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -4.23
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7