N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide

• ChemBase ID: 394430
• Molecular Formular: C25H36N2O4
• Molecular Mass: 428.56434
• Monoisotopic Mass: 428.26750764
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C25H36N2O4/c1-18(23-9-5-19(2)31-23)11-14-27-15-12-20(13-16-27)6-10-25(28)26-22-8-7-21(29-3)17-24(22)30-4/h5,7-9,17-18,20H,6,10-16H2,1-4H3,(H,26,28)
• InChIKey: GWVDNWFMJYBLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5705745
• LogD (pH = 7.4): 1.8950937
• Log P: 3.9419858
• Molar Refractivity: 124.8846 cm^3
• Polarizability: 47.604103 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -5.44
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8