5-{[2-(carboxymethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase ID: 716480
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CC(=O)O)CCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C16H21NO5/c1-22-14-6-5-11(8-13(14)16(20)21)10-17-7-3-2-4-12(17)9-15(18)19/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: MTOBMEHTZCZJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(carboxymethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC Traditional name: 5-{[2-(carboxymethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• Synonyms: 5-{[2-(carboxymethyl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -4.78

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.7392397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.460711
• LogD (pH = 7.4): -3.990508
• Log P: -0.8906624
• Molar Refractivity: 80.9163 cm^3
• Polarizability: 31.259031 Å^3
• Polar Surface Area: 87.07 Å^2