N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 548536
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2c(C#N)cccn2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C21H24N4O2/c1-27-19-8-6-16(7-9-19)12-20(26)24-14-17-4-3-11-25(15-17)21-18(13-22)5-2-10-23-21/h2,5-10,17H,3-4,11-12,14-15H2,1H3,(H,24,26)
• InChIKey: JYLIVFCCCJGSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.504483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5220976
• LogD (pH = 7.4): 2.5230098
• Log P: 2.5230215
• Molar Refractivity: 105.0947 cm^3
• Polarizability: 39.72444 Å^3
• Polar Surface Area: 78.25 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.74
• Polar Surface Area: 78.25 Å^2