methyl 2-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}benzoate

• ChemBase ID: 537790
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1CC(N2CCOCC2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c1-23-17(20)15-6-2-3-7-16(15)25(21,22)19-8-4-5-14(13-19)18-9-11-24-12-10-18/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: MYMDSRDDVPJKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(morpholin-4-yl)piperidin-1-yl]sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-[3-(morpholin-4-yl)piperidin-1-ylsulfonyl]benzoate
• Synonyms: methyl 2-{[3-(4-morpholinyl)-1-piperidinyl]sulfonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8332966
• LogD (pH = 7.4): 1.2855382
• Log P: 1.2958143
• Molar Refractivity: 94.3394 cm^3
• Polarizability: 37.416485 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.9
• LOG S: -0.86
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3