1-ethyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 714202
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: N1(C(=O)CCC(C(=O)NCCSc2ncccc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C15H21N3O2S/c1-2-18-11-12(6-7-14(18)19)15(20)17-9-10-21-13-5-3-4-8-16-13/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,17,20)
• InChIKey: NQXBXVLKYXOYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-6-oxo-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-ethyl-6-oxo-N-[2-(2-pyridinylthio)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.34216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78429526
• LogD (pH = 7.4): 0.78782135
• Log P: 0.7878665
• Molar Refractivity: 84.5167 cm^3
• Polarizability: 32.60476 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -1.95
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6