4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid

• ChemBase ID: 698769
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: C1([C@](CCN(C1)CCCC(=O)O)(O)C)(C)C
• Canonical SMILES: OC(=O)CCCN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C12H23NO3/c1-11(2)9-13(7-4-5-10(14)15)8-6-12(11,3)16/h16H,4-9H2,1-3H3,(H,14,15)/t12-/m0/s1
• InChIKey: WPCCHKSKEFIGGW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]butanoic acid
• Synonyms: 4-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.391126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9916563
• LogD (pH = 7.4): -1.9671229
• Log P: -1.9664437
• Molar Refractivity: 62.6489 cm^3
• Polarizability: 24.773468 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -3.87
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4