1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(propylsulfanyl)ethan-1-one

• ChemBase ID: 652164
• Molecular Formular: C16H27N3OS
• Molecular Mass: 309.47008
• Monoisotopic Mass: 309.1874835
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CSCCC)CCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C16H27N3OS/c1-4-10-21-12-15(20)18-8-5-6-14(11-18)16-17-7-9-19(16)13(2)3/h7,9,13-14H,4-6,8,10-12H2,1-3H3
• InChIKey: HAJKQMCTYHOLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(propylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(propylsulfanyl)ethanone
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(propylthio)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5783724
• LogD (pH = 7.4): 2.2060435
• Log P: 2.2334542
• Molar Refractivity: 89.1631 cm^3
• Polarizability: 34.54288 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.59
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6