5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase ID: 756725
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: N1C(C(=O)N2CCC(c3n(ccn3)CC)CC2)CSC(C1=O)(C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-20-10-7-18-14(20)12-5-8-21(9-6-12)15(22)13-11-24-17(2,3)16(23)19-13/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H,19,23)
• InChIKey: ZHBGHOQZULSJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC Traditional name: 5-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• Synonyms: 5-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.019603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12009648
• LogD (pH = 7.4): 0.531511
• Log P: 0.56241214
• Molar Refractivity: 95.5667 cm^3
• Polarizability: 36.893093 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.04
• LOG S: -3.03
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3