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

• ChemBase ID: 458772
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C19H23N3O4S/c1-2-27(24,25)22-12-6-7-15(14-22)19(23)21-17-9-3-4-10-18(17)26-16-8-5-11-20-13-16/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3,(H,21,23)
• InChIKey: TXFKOHRHNJMCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(ethanesulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(ethylsulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.216192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3205501
• LogD (pH = 7.4): 1.366403
• Log P: 1.3670346
• Molar Refractivity: 103.3218 cm^3
• Polarizability: 40.297913 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.74
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5