2-methoxy-4-[4-(piperidine-1-sulfonyl)phenyl]pyridine-3-carbonitrile

• ChemBase ID: 654195
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(c2c(c(ncc2)OC)C#N)cc1
• Canonical SMILES: COc1nccc(c1C#N)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C18H19N3O3S/c1-24-18-17(13-19)16(9-10-20-18)14-5-7-15(8-6-14)25(22,23)21-11-3-2-4-12-21/h5-10H,2-4,11-12H2,1H3
• InChIKey: GKGGUZVXRVQCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[4-(piperidine-1-sulfonyl)phenyl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-[4-(piperidine-1-sulfonyl)phenyl]pyridine-3-carbonitrile
• Synonyms: 2-methoxy-4-[4-(piperidin-1-ylsulfonyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5994296
• LogD (pH = 7.4): 2.5994303
• Log P: 2.5994303
• Molar Refractivity: 95.6289 cm^3
• Polarizability: 38.485687 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -4.6
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3