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

• ChemBase ID: 616607
• Molecular Formular: C14H21N3OS
• Molecular Mass: 279.40104
• Monoisotopic Mass: 279.14053331
• SMILES: C1(C(=O)NCCSc2ncccc2)(CNCCC1)C
• Canonical SMILES: O=C(C1(C)CCCNC1)NCCSc1ccccn1
• InChI: InChI=1S/C14H21N3OS/c1-14(6-4-7-15-11-14)13(18)17-9-10-19-12-5-2-3-8-16-12/h2-3,5,8,15H,4,6-7,9-11H2,1H3,(H,17,18)
• InChIKey: ZVQOPXITENPVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]piperidine-3-carboxamide
• Synonyms: 3-methyl-N-[2-(pyridin-2-ylthio)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.433029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6497759
• LogD (pH = 7.4): -0.7511928
• Log P: 1.5559251
• Molar Refractivity: 79.3489 cm^3
• Polarizability: 31.068691 Å^3
• Polar Surface Area: 54.02 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: 1.24
• LOG S: -2.3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5