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

• ChemBase ID: 568851
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: N1(CC(C(=O)NCCSc2ncccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C18H27N3OS/c22-18(20-11-13-23-17-9-3-4-10-19-17)15-6-5-12-21(14-15)16-7-1-2-8-16/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,20,22)
• InChIKey: MDPCDVAOEDDLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.739192
• LogD (pH = 7.4): 0.035768624
• Log P: 2.7376606
• Molar Refractivity: 96.5558 cm^3
• Polarizability: 37.708454 Å^3
• Polar Surface Area: 45.23 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: 2.58
• LOG S: -3.83
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6