(2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid

• ChemBase ID: 821220
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: [C@H]1(N(CC[C@@H](C1)O)CCCc1ccccc1)C(=O)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)CCCc1ccccc1
• InChI: InChI=1S/C15H21NO3/c17-13-8-10-16(14(11-13)15(18)19)9-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,17H,4,7-11H2,(H,18,19)/t13-,14+/m0/s1
• InChIKey: KYCXHONMJYRTCT-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-(3-phenylpropyl)piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8005792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0744478
• LogD (pH = 7.4): -1.0752825
• Log P: -1.0744234
• Molar Refractivity: 73.5109 cm^3
• Polarizability: 28.754671 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: 0.71
• LOG S: -3.8
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5