N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 599660
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)CCc2ccncc2)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H31N3O4/c1-30-20-5-6-21(22(17-20)31-2)26-23(28)7-3-19-11-15-27(16-12-19)24(29)8-4-18-9-13-25-14-10-18/h5-6,9-10,13-14,17,19H,3-4,7-8,11-12,15-16H2,1-2H3,(H,26,28)
• InChIKey: BWZRHLWTEYLWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[3-(4-pyridinyl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1869743
• LogD (pH = 7.4): 2.3017974
• Log P: 2.30354
• Molar Refractivity: 120.187 cm^3
• Polarizability: 45.997925 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -4.48
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7