N-{[1-(6-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase ID: 383385
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)NCC2CN(c3nc(C#N)ccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1cccc(n1)N1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O3/c1-27-18-9-4-8-17(20(18)28-2)21(26)23-13-15-6-5-11-25(14-15)19-10-3-7-16(12-22)24-19/h3-4,7-10,15H,5-6,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: CQUGTMGPGXFYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7707286
• LogD (pH = 7.4): 2.7710311
• Log P: 2.771035
• Molar Refractivity: 107.1345 cm^3
• Polarizability: 40.206028 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: 1.48
• LOG S: -3.5
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 6