3-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase ID: 561693
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(c2nc(C#N)ccc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)c2cccc(n2)C#N)cc(c1)OC
• InChI: InChI=1S/C22H26N4O3/c1-28-19-11-18(12-20(13-19)29-2)25-22(27)9-8-16-5-4-10-26(15-16)21-7-3-6-17(14-23)24-21/h3,6-7,11-13,16H,4-5,8-10,15H2,1-2H3,(H,25,27)
• InChIKey: YHQWLWXJETZDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• Synonyms: 3-[1-(6-cyanopyridin-2-yl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6029084
• LogD (pH = 7.4): 3.603211
• Log P: 3.6032152
• Molar Refractivity: 112.6775 cm^3
• Polarizability: 42.244015 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -4.91
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 7