N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide

• ChemBase ID: 433486
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3cc(oc3cc2)C)CCC1)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O4S/c1-12-8-15-9-14(5-6-16(15)23-12)17(20)18-10-13-4-3-7-19(11-13)24(2,21)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20)
• InChIKey: FNTLVEJFVGPLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-2-methyl-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6571434
• LogD (pH = 7.4): 0.65714365
• Log P: 0.65714365
• Molar Refractivity: 92.0664 cm^3
• Polarizability: 36.787815 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.56
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3