N-(3-cyano-4-ethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase ID: 757409
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-3-24-16-7-6-15(9-14(16)10-18)19-17(21)20-8-4-5-13(11-20)12-25(2,22)23/h6-7,9,13H,3-5,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: IGYZGJXVQDAYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-ethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-ethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57000726
• LogD (pH = 7.4): 0.570007
• Log P: 0.57000726
• Molar Refractivity: 96.9567 cm^3
• Polarizability: 37.084373 Å^3
• Polar Surface Area: 99.5 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: 1.08
• LOG S: -3.05
• Polar Surface Area: 99.5 Å^2
• Rotatable Bonds: 5