2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 553396
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CCSCC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H26N2O3S/c1-23-17-3-2-14(12-16(17)18(21)22)13-19-6-4-15(5-7-19)20-8-10-24-11-9-20/h2-3,12,15H,4-11,13H2,1H3,(H,21,22)
• InChIKey: YUJOIODSRNWUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2037868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0190027
• LogD (pH = 7.4): -0.98918885
• Log P: -0.9579419
• Molar Refractivity: 99.1313 cm^3
• Polarizability: 38.241726 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.43
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5