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

• ChemBase ID: 506891
• Molecular Formular: C19H30N2O5S
• Molecular Mass: 398.5169
• Monoisotopic Mass: 398.18754307
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)CC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C19H30N2O5S/c1-4-27(23,24)21-11-5-6-15(14-21)7-10-19(22)20-13-16-8-9-17(25-2)12-18(16)26-3/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,20,22)
• InChIKey: CSKCTVYRONTCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(ethanesulfonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(ethanesulfonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(ethylsulfonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177539
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0311983
• LogD (pH = 7.4): 1.0311984
• Log P: 1.0311984
• Molar Refractivity: 104.4716 cm^3
• Polarizability: 41.44959 Å^3
• Polar Surface Area: 84.94 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: 1.72
• LOG S: -3.57
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8