N-{[1-(5-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide

• ChemBase ID: 757398
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C(=O)NCC2CN(c3ncc(C#N)cc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H24N4O3/c1-27-18-7-3-6-17(20(18)28-2)21(26)24-13-16-5-4-10-25(14-16)19-9-8-15(11-22)12-23-19/h3,6-9,12,16H,4-5,10,13-14H2,1-2H3,(H,24,26)
• InChIKey: QKITUEKIRAMAJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(5-cyanopyridin-2-yl)piperidin-3-yl]methyl}-2,3-dimethoxybenzamide
• Synonyms: N-{[1-(5-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): 2.3847218
• LogD (pH = 7.4): 2.3851788
• Log P: 2.3851848
• Molar Refractivity: 107.5065 cm^3
• Polarizability: 40.20011 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: 1.89
• LOG S: -3.85
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 6