3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid

• ChemBase ID: 823525
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C1([C@](CCN(C1)CC(=O)NCc1cc(C(=O)O)ccc1C)(O)C)(C)C
• Canonical SMILES: O=C(CN1CC[C@](C(C1)(C)C)(C)O)NCc1cc(ccc1C)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-13-5-6-14(17(23)24)9-15(13)10-20-16(22)11-21-8-7-19(4,25)18(2,3)12-21/h5-6,9,25H,7-8,10-12H2,1-4H3,(H,20,22)(H,23,24)/t19-/m0/s1
• InChIKey: ROJLPPXFDCXSJS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• IUPAC Traditional name: 3-({2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetamido}methyl)-4-methylbenzoic acid
• Synonyms: 3-[({[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]acetyl}amino)methyl]-4-methylbenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1218505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0989679
• LogD (pH = 7.4): -1.278025
• Log P: -1.0958116
• Molar Refractivity: 96.8234 cm^3
• Polarizability: 37.30929 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.1
• LOG S: -3.53
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5