N-[(1-ethylpiperidin-3-yl)methyl]-3-methanesulfonylbenzamide

• ChemBase ID: 498587
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2CN(CCC2)CC)ccc1)C
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N2O3S/c1-3-18-9-5-6-13(12-18)11-17-16(19)14-7-4-8-15(10-14)22(2,20)21/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,17,19)
• InChIKey: NFJXFZQRLCEPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-3-methanesulfonylbenzamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-3-methanesulfonylbenzamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-3-(methylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.049746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.463468
• LogD (pH = 7.4): 0.2574195
• Log P: 0.7736423
• Molar Refractivity: 88.9556 cm^3
• Polarizability: 34.676155 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.25
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5