(2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 566608
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O3/c17-12-3-1-10(2-4-12)15-11(8-18-19-15)9-20-6-5-13(21)7-14(20)16(22)23/h1-4,8,13-14,21H,5-7,9H2,(H,18,19)(H,22,23)/t13-,14+/m0/s1
• InChIKey: PYMOSGAVXCWZJM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0027342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8649885
• LogD (pH = 7.4): -0.87353194
• Log P: -0.8650728
• Molar Refractivity: 87.4113 cm^3
• Polarizability: 34.778027 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -4.24
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4