3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide

• ChemBase ID: 348604
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC3CCOCC3)ccc2)CC1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C)NCC1CCOCC1
• InChI: InChI=1S/C19H28N2O5S/c1-27(23,24)21-9-5-17(6-10-21)26-18-4-2-3-16(13-18)19(22)20-14-15-7-11-25-12-8-15/h2-4,13,15,17H,5-12,14H2,1H3,(H,20,22)
• InChIKey: WSWZNMJAWOTHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(oxan-4-ylmethyl)benzamide
• Synonyms: 3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}-N-(tetrahydro-2H-pyran-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 0.060417034
• Molar Refractivity: 103.1131 cm^3
• Polarizability: 40.54037 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.597944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06041681
• LogD (pH = 7.4): 0.060417004

供应商提供(Chembridge)

• Log P: 0.57
• LOG S: -3.97
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1