N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide

• ChemBase ID: 629778
• Molecular Formular: C23H28N2O5
• Molecular Mass: 412.47882
• Monoisotopic Mass: 412.19982201
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CC(=O)N1CCC(CC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O5/c1-16-4-6-17(7-5-16)30-18-10-12-25(13-11-18)23(27)15-22(26)24-20-9-8-19(28-2)14-21(20)29-3/h4-9,14,18H,10-13,15H2,1-3H3,(H,24,26)
• InChIKey: XTWJTNUQTIWDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide
• Synonyms: N-(2,4-dimethoxyphenyl)-3-[4-(4-methylphenoxy)piperidin-1-yl]-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5938842
• LogD (pH = 7.4): 2.5938802
• Log P: 2.5938842
• Molar Refractivity: 114.8325 cm^3
• Polarizability: 43.822662 Å^3
• Polar Surface Area: 77.1 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: 2.3
• LOG S: -4.17
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7