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

• ChemBase ID: 549838
• Molecular Formular: C18H28N2O5S
• Molecular Mass: 384.49032
• Monoisotopic Mass: 384.17189301
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O5S/c1-24-16-8-7-15(17(11-16)25-2)12-19-18(21)9-6-14-5-4-10-20(13-14)26(3,22)23/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: DOOSKRICLIQHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.123268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5222011
• LogD (pH = 7.4): 0.5222012
• Log P: 0.5222012
• Molar Refractivity: 99.5992 cm^3
• Polarizability: 39.616108 Å^3
• Polar Surface Area: 84.94 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: 1.19
• LOG S: -3.02
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7