N-{[1-(ethanesulfonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 729005
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 370.15624294
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1)CC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C17H26N2O5S/c1-4-25(21,22)19-7-5-6-13(12-19)11-18-17(20)14-8-15(23-2)10-16(9-14)24-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,18,20)
• InChIKey: WSJAIWXCGFLNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(ethanesulfonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(ethanesulfonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(ethylsulfonyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2195835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49211338
• LogD (pH = 7.4): 0.4921135
• Log P: 0.49211356
• Molar Refractivity: 95.8744 cm^3
• Polarizability: 37.577564 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.5
• LOG S: -3.74
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 3