3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 490632
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C19H23N3O2S/c1-25-14-15-4-3-11-22(13-15)19(23)21-16-6-8-17(9-7-16)24-18-5-2-10-20-12-18/h2,5-10,12,15H,3-4,11,13-14H2,1H3,(H,21,23)
• InChIKey: IBIKSGGRBMUFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[(methylthio)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0186377
• LogD (pH = 7.4): 3.0653355
• Log P: 3.0659733
• Molar Refractivity: 102.5981 cm^3
• Polarizability: 39.150997 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.21
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5