1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

• ChemBase ID: 552223
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: N1(C(=O)CSC)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-27-14-19(24)23-11-5-6-15(13-23)20(25)22-17-8-2-3-9-18(17)26-16-7-4-10-21-12-16/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3,(H,22,25)
• InChIKey: VWLRCCXWWQVUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(methylsulfanyl)acetyl]-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(methylthio)acetyl]-N-[2-(3-pyridinyloxy)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9300888
• LogD (pH = 7.4): 1.9759417
• Log P: 1.9765732
• Molar Refractivity: 107.3286 cm^3
• Polarizability: 41.078262 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -4.06
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5