N-(3,5-dimethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase ID: 498162
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H24N2O5S/c1-22-14-7-13(8-15(9-14)23-2)17-16(19)18-6-4-5-12(10-18)11-24(3,20)21/h7-9,12H,4-6,10-11H2,1-3H3,(H,17,19)
• InChIKey: LYRBWOLUUGBRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.684564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19943182
• LogD (pH = 7.4): 0.19942972
• Log P: 0.19943187
• Molar Refractivity: 92.9497 cm^3
• Polarizability: 35.94388 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.66
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5