methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase ID: 465221
• Molecular Formular: C19H28N2O6S
• Molecular Mass: 412.50042
• Monoisotopic Mass: 412.16680763
• SMILES: S(=O)(=O)(NCC1CN(C(=O)CCCC(=O)OC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O6S/c1-26-16-8-10-17(11-9-16)28(24,25)20-13-15-5-4-12-21(14-15)18(22)6-3-7-19(23)27-2/h8-11,15,20H,3-7,12-14H2,1-2H3
• InChIKey: ZWDWKSVJKFPWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[3-(4-methoxybenzenesulfonamidomethyl)piperidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-[3-({[(4-methoxyphenyl)sulfonyl]amino}methyl)-1-piperidinyl]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 10.452609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8164602
• LogD (pH = 7.4): 0.8161241
• Log P: 0.8164648
• Molar Refractivity: 104.2807 cm^3
• Polarizability: 41.546654 Å^3
• Polar Surface Area: 102.01 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1
• Log P: 1.5
• LOG S: -3.28
• Polar Surface Area: 102.01 Å^2