N-{2-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase ID: 505483
• Molecular Formular: C17H25N3O5S
• Molecular Mass: 383.4625
• Monoisotopic Mass: 383.15149192
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CNC(=O)C)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)CNC(=O)C
• InChI: InChI=1S/C17H25N3O5S/c1-13(21)18-11-17(22)20-9-3-4-14(12-20)10-19-26(23,24)16-7-5-15(25-2)6-8-16/h5-8,14,19H,3-4,9-12H2,1-2H3,(H,18,21)
• InChIKey: FWALKMOEKCPYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-2-oxoethyl}acetamide
• Synonyms: N-{2-[3-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-1-piperidinyl]-2-oxoethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.447987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7041483
• LogD (pH = 7.4): -0.7044883
• Log P: -0.70414394
• Molar Refractivity: 96.8208 cm^3
• Polarizability: 38.31076 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -1.66
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5