3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl}benzoic acid

• ChemBase ID: 783237
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1C(CN2CCOCC2)CCCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H24N2O5S/c20-17(21)14-4-3-6-16(12-14)25(22,23)19-7-2-1-5-15(19)13-18-8-10-24-11-9-18/h3-4,6,12,15H,1-2,5,7-11,13H2,(H,20,21)
• InChIKey: SKVXTDOIJHLTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 3-[2-(morpholin-4-ylmethyl)piperidin-1-ylsulfonyl]benzoic acid
• Synonyms: 3-{[2-(4-morpholinylmethyl)-1-piperidinyl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.653725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.86057734
• LogD (pH = 7.4): -1.8505871
• Log P: -0.8002248
• Molar Refractivity: 94.1713 cm^3
• Polarizability: 37.168674 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.52
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4