3-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 467629
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(Cc2cc(C(=O)O)ccc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H21NO3/c1-19-11-13-5-3-7-16(10-13)9-12-4-2-6-14(8-12)15(17)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,17,18)
• InChIKey: WJQZGUCGRZSTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3-{[3-(methoxymethyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5145102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.697381
• LogD (pH = 7.4): -0.6998198
• Log P: -0.69501925
• Molar Refractivity: 75.0516 cm^3
• Polarizability: 28.86954 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.7
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5