2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 574906
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H30N4OS/c1-14(2)17-19-6-9-22(17)15(3)18(23)21-7-4-16(5-8-21)20-10-12-24-13-11-20/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3
• InChIKey: HVFFOIKAMRJCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3916488
• LogD (pH = 7.4): 0.15536802
• Log P: 1.5201607
• Molar Refractivity: 100.5569 cm^3
• Polarizability: 39.025383 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: 1.68
• LOG S: -3.19
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4