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

• ChemBase ID: 646860
• Molecular Formular: C23H32N2O4
• Molecular Mass: 400.51118
• Monoisotopic Mass: 400.23620751
• SMILES: c1(oc(c(c1)C)C)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C23H32N2O4/c1-16-13-20(29-17(16)2)15-25-11-9-18(10-12-25)5-8-23(26)24-21-7-6-19(27-3)14-22(21)28-4/h6-7,13-14,18H,5,8-12,15H2,1-4H3,(H,24,26)
• InChIKey: IJIWUEXOASPKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36801562
• LogD (pH = 7.4): 2.0069728
• Log P: 3.513112
• Molar Refractivity: 115.9442 cm^3
• Polarizability: 43.91877 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -4.63
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6