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

• ChemBase ID: 573231
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(c2c(C#N)cccn2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)c1ncccc1C#N
• InChI: InChI=1S/C21H24N4O3/c1-27-18-9-17(10-19(11-18)28-2)21(26)24-13-15-5-4-8-25(14-15)20-16(12-22)6-3-7-23-20/h3,6-7,9-11,15H,4-5,8,13-14H2,1-2H3,(H,24,26)
• InChIKey: FDTVTACQUZEABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(3-cyanopyridin-2-yl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3842607
• LogD (pH = 7.4): 2.385173
• Log P: 2.3851848
• Molar Refractivity: 107.5065 cm^3
• Polarizability: 40.198505 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: 1.45
• LOG S: -3.48
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 6