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

• ChemBase ID: 335117
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: N1(C(=O)CSc2ncccc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CSc1ccccn1
• InChI: InChI=1S/C18H24N4OS/c1-15-19-10-13-21(15)12-8-16-6-3-5-11-22(16)18(23)14-24-17-7-2-4-9-20-17/h2,4,7,9-10,13,16H,3,5-6,8,11-12,14H2,1H3
• InChIKey: DULCDRWOUMLZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 2-[(2-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)thio]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.756948
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7696744
• LogD (pH = 7.4): 1.5404114
• Log P: 1.7853916
• Molar Refractivity: 97.8801 cm^3
• Polarizability: 37.7167 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.83
• LOG S: -3.27
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6