N3-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase ID: 413484
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: N1(C(=O)N)CC(C(=O)NCCSc2ncccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCSc1ccccn1
• InChI: InChI=1S/C14H20N4O2S/c15-14(20)18-8-3-4-11(10-18)13(19)17-7-9-21-12-5-1-2-6-16-12/h1-2,5-6,11H,3-4,7-10H2,(H2,15,20)(H,17,19)
• InChIKey: PFVNKBODJLWJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(2-pyridinylthio)ethyl]-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27273628
• LogD (pH = 7.4): 0.27626237
• Log P: 0.27630752
• Molar Refractivity: 83.0905 cm^3
• Polarizability: 31.916424 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.75
• LOG S: -2.12
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5