1-[3-(methylsulfanyl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 692854
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(=O)(C1N(CCCSC)CCCC1)Nc1cnc(Oc2ccccc2)cc1
• Canonical SMILES: CSCCCN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-15-7-14-24-13-6-5-10-19(24)21(25)23-17-11-12-20(22-16-17)26-18-8-3-2-4-9-18/h2-4,8-9,11-12,16,19H,5-7,10,13-15H2,1H3,(H,23,25)
• InChIKey: WYWXUQUUNZGFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[3-(methylthio)propyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.361934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0002174
• LogD (pH = 7.4): 3.6609304
• Log P: 4.0500855
• Molar Refractivity: 112.472 cm^3
• Polarizability: 43.233017 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.96
• LOG S: -4.75
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7