N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

• ChemBase ID: 400224
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(Cc2ccc(C(=O)Nc3cnc(C#N)cc3)cc2)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1ccc(cc1)C(=O)Nc1ccc(nc1)C#N
• InChI: InChI=1S/C21H24N4O2/c22-13-18-8-9-19(14-23-18)24-21(27)17-6-4-16(5-7-17)15-25-11-2-1-3-20(25)10-12-26/h4-9,14,20,26H,1-3,10-12,15H2,(H,24,27)
• InChIKey: XBOBAHYSOUABPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide
• Synonyms: N-(6-cyanopyridin-3-yl)-4-{[2-(2-hydroxyethyl)piperidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.68964666
• Log P: 2.3107924
• Molar Refractivity: 106.2968 cm^3
• Polarizability: 40.019695 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.301334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8971375

供应商提供(Chembridge)

• Log P: 2.51
• LOG S: -4.27
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2