4-[4-(2-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 526037
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O5S/c1-22-14-5-2-3-6-15(14)23-13-8-10-18(11-9-13)16(19)7-4-12-24(17,20)21/h2-3,5-6,13H,4,7-12H2,1H3,(H2,17,20,21)
• InChIKey: UKGKFEZLLHSYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(2-methoxyphenoxy)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(2-methoxyphenoxy)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.244454
• LogD (pH = 7.4): -0.24447283
• Log P: -0.24445358
• Molar Refractivity: 89.7927 cm^3
• Polarizability: 35.958202 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.76
• LOG S: -2.45
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 7