N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase ID: 426269
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(N2CCC(NC(=O)COc3c(c(ccc3C)C)C)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-6-7-16(2)21(17(15)3)28-14-20(27)25-19-8-11-26(12-9-19)22-18(13-23)5-4-10-24-22/h4-7,10,19H,8-9,11-12,14H2,1-3H3,(H,25,27)
• InChIKey: CQUFLHMEZYTIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3,6-trimethylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.400435
• LogD (pH = 7.4): 3.4013515
• Log P: 3.4013631
• Molar Refractivity: 110.2761 cm^3
• Polarizability: 41.339287 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.9
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 5