2-hydroxy-5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 502819
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CCC1)CCCOC)O
• Canonical SMILES: COCCCC1CCCN(C1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H25NO4/c1-22-9-3-5-13-4-2-8-18(11-13)12-14-6-7-16(19)15(10-14)17(20)21/h6-7,10,13,19H,2-5,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: AZAACEIIDUBMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[3-(3-methoxypropyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-hydroxy-5-{[3-(3-methoxypropyl)-1-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.270161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4985265
• LogD (pH = 7.4): 0.48850876
• Log P: 0.49838525
• Molar Refractivity: 86.3333 cm^3
• Polarizability: 33.166824 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.78
• LOG S: -3.24
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7