1,1-dioxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1λ6-thiolane-3-carboxamide

• ChemBase ID: 694120
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S1(=O)(=O)CC(C(=O)NC2CCN(Cc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)C1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O3S/c20-16(13-6-10-23(21,22)12-13)18-14-4-8-19(9-5-14)11-15-3-1-2-7-17-15/h1-3,7,13-14H,4-6,8-12H2,(H,18,20)
• InChIKey: HGGGGFUOBPMFIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1λ^6-thiolane-3-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1λ^6-thiolane-3-carboxamide
• Synonyms: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047537
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6569602
• LogD (pH = 7.4): -1.1911335
• Log P: -1.1803317
• Molar Refractivity: 88.0974 cm^3
• Polarizability: 35.162167 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.63
• LOG S: -0.28
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4