3-{1-[(4-methoxypiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 407009
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-25-17-7-10-19(11-8-17)26(23,24)20-9-3-6-16(13-20)14-4-2-5-15(12-14)18(21)22/h2,4-5,12,16-17H,3,6-11,13H2,1H3,(H,21,22)
• InChIKey: QAROHDIUNVWHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methoxypiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(4-methoxypiperidin-1-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-methoxypiperidin-1-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.59890306
• LogD (pH = 7.4): -2.2638047
• Log P: 0.87131226
• Molar Refractivity: 98.8687 cm^3
• Polarizability: 39.035316 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -2.63
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3