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

• ChemBase ID: 618736
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)c1cscc1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C22H28N2O4S/c1-27-19-7-6-17(20(12-19)28-2)13-23-21(25)8-5-16-4-3-10-24(14-16)22(26)18-9-11-29-15-18/h6-7,9,11-12,15-16H,3-5,8,10,13-14H2,1-2H3,(H,23,25)
• InChIKey: SRINQQSCOGTNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(3-thienylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6617787
• LogD (pH = 7.4): 2.6617787
• Log P: 2.6617787
• Molar Refractivity: 113.7745 cm^3
• Polarizability: 43.531742 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -4.76
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6