N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ6-thiolan-3-yl)piperidine-4-carboxamide

• ChemBase ID: 547538
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)NCCn3nc(cc3C)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCS(=O)(=O)C1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13-11-14(2)21(19-13)9-6-18-17(22)15-3-7-20(8-4-15)16-5-10-25(23,24)12-16/h11,15-16H,3-10,12H2,1-2H3,(H,18,22)
• InChIKey: MTQHMSXIEOTBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-(1,1-dioxo-1λ^6-thiolan-3-yl)piperidine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.548423
• LogD (pH = 7.4): -1.1425892
• Log P: -0.9793904
• Molar Refractivity: 108.3735 cm^3
• Polarizability: 38.25328 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.86
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5