N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 691795
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cc3c(OC(C3)C)cc2)CC1)C
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)C(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-11-9-13-10-12(3-4-15(13)22-11)16(19)18-7-5-14(6-8-18)17-23(2,20)21/h3-4,10-11,14,17H,5-9H2,1-2H3
• InChIKey: KSQXLKRRQGAKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09509313
• LogD (pH = 7.4): 0.095064804
• Log P: 0.09509372
• Molar Refractivity: 87.548 cm^3
• Polarizability: 34.24104 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.33
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2