1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide

• ChemBase ID: 789659
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(#Cc1cnc(N)cc1)C(N1CCC(C(=O)N)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C(N1CCC(CC1)C(=O)N)C#Cc1ccc(nc1)N
• InChI: InChI=1S/C22H26N4O2/c1-2-28-20-6-4-3-5-18(20)19(9-7-16-8-10-21(23)25-15-16)26-13-11-17(12-14-26)22(24)27/h3-6,8,10,15,17,19H,2,11-14H2,1H3,(H2,23,25)(H2,24,27)
• InChIKey: OAYRFRDLEATTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide
• Synonyms: 1-[3-(6-aminopyridin-3-yl)-1-(2-ethoxyphenyl)prop-2-yn-1-yl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0013740609
• LogD (pH = 7.4): 1.9083916
• Log P: 2.1858907
• Molar Refractivity: 108.7883 cm^3
• Polarizability: 41.991062 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.42
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 7