N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 383636
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-2-27-20-8-7-18(11-17(20)12-22)24-21(26)25-10-4-6-19(14-25)28-15-16-5-3-9-23-13-16/h3,5,7-9,11,13,19H,2,4,6,10,14-15H2,1H3,(H,24,26)
• InChIKey: IMKMKHPLLDKNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.245237
• LogD (pH = 7.4): 2.3045597
• Log P: 2.3053854
• Molar Refractivity: 107.0349 cm^3
• Polarizability: 40.405296 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -2.95
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 6