N-{1-[4-(4-methoxyphenoxy)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase ID: 594130
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(CC1)Oc1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C16H24N2O5S/c1-12(17-24(3,20)21)16(19)18-10-8-15(9-11-18)23-14-6-4-13(22-2)5-7-14/h4-7,12,15,17H,8-11H2,1-3H3
• InChIKey: VPUMFVFRNKBTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(4-methoxyphenoxy)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-(4-methoxyphenoxy)piperidin-1-yl]-1-oxopropan-2-yl}methanesulfonamide
• Synonyms: N-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.2
• LOG S: -2.82
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -0.1298851
• LogD (pH = 7.4): -0.13056509
• Log P: -0.12987643
• Molar Refractivity: 89.6051 cm^3
• Polarizability: 35.955853 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.146767
• H Acceptors: 5
• H Donor: 1