N-(2,4-dimethoxyphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 319108
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)c1ccncc1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C22H27N3O4/c1-28-18-4-5-19(20(15-18)29-2)24-21(26)6-3-16-9-13-25(14-10-16)22(27)17-7-11-23-12-8-17/h4-5,7-8,11-12,15-16H,3,6,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: JYFWXBQDIOQMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-(1-isonicotinoylpiperidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8759338
• LogD (pH = 7.4): 1.8787681
• Log P: 1.878806
• Molar Refractivity: 111.5346 cm^3
• Polarizability: 42.109283 Å^3
• Polar Surface Area: 80.76 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: 0.79
• LOG S: -2.77
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7