4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 771903
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(c3[nH]ncc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H21N3O3S/c18-14(11-4-8-21(19,20)9-5-11)17-7-1-2-12(10-17)13-3-6-15-16-13/h3,6,11-12H,1-2,4-5,7-10H2,(H,15,16)
• InChIKey: VFZWXZMVNGPINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82425606
• LogD (pH = 7.4): -0.82409817
• Log P: -0.82409585
• Molar Refractivity: 80.6932 cm^3
• Polarizability: 31.379566 Å^3
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: -2.45
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2