4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 834934
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S1(=O)(=O)CCN(C(=O)C2CN(c3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H21N3O3S/c19-15(17-8-10-22(20,21)11-9-17)13-4-3-7-18(12-13)14-5-1-2-6-16-14/h1-2,5-6,13H,3-4,7-12H2
• InChIKey: XBSVKTYJNDKRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.89186186
• LogD (pH = 7.4): -0.055824265
• Log P: -0.012140795
• Molar Refractivity: 84.0885 cm^3
• Polarizability: 32.956573 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.51
• LOG S: -2.43
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2