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

• ChemBase ID: 714479
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)C(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H25N3O4S/c1-15(2)28(25,26)23-12-6-7-16(14-23)20(24)22-18-9-3-4-10-19(18)27-17-8-5-11-21-13-17/h3-5,8-11,13,15-16H,6-7,12,14H2,1-2H3,(H,22,24)
• InChIKey: JHHNZXFJWYFFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-2-sulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(propane-2-sulfonyl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(isopropylsulfonyl)-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): 1.8893143
• LogD (pH = 7.4): 1.9351672
• Log P: 1.9357988
• Molar Refractivity: 107.8644 cm^3
• Polarizability: 42.13371 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: 2.34
• LOG S: -4.14
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5