1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 646925
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(C2CN(C(=O)CSc3ccncc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C19H27N5OS/c1-22(2)12-13-23-11-9-21-19(23)16-4-3-10-24(14-16)18(25)15-26-17-5-7-20-8-6-17/h5-9,11,16H,3-4,10,12-15H2,1-2H3
• InChIKey: XSFOGKFVBKFBOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: N,N-dimethyl-2-(2-{1-[(pyridin-4-ylthio)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.841177
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7233474
• LogD (pH = 7.4): -0.6674238
• Log P: 0.8633744
• Molar Refractivity: 106.4613 cm^3
• Polarizability: 41.06519 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.58
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7