2-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]acetic acid

• ChemBase ID: 690009
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N1(CC(CC(C)C)(CO)CCC1)CC(=O)O
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)O)CC(C)C
• InChI: InChI=1S/C12H23NO3/c1-10(2)6-12(9-14)4-3-5-13(8-12)7-11(15)16/h10,14H,3-9H2,1-2H3,(H,15,16)
• InChIKey: MXXPXCIZHJFOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]acetic acid
• Synonyms: [3-(hydroxymethyl)-3-isobutylpiperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0079565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5722191
• LogD (pH = 7.4): -1.5737115
• Log P: -1.5721841
• Molar Refractivity: 62.6097 cm^3
• Polarizability: 24.773468 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -4.39
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5