(2R,4S)-1-(2-chlorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 716661
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)O)C[C@H](CC1)O)c1c(Cl)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO5S/c13-9-3-1-2-4-11(9)20(18,19)14-6-5-8(15)7-10(14)12(16)17/h1-4,8,10,15H,5-7H2,(H,16,17)/t8-,10+/m0/s1
• InChIKey: YESUQVCNPWYZLA-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(2-chlorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(2-chlorobenzenesulfonyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(2-chlorophenyl)sulfonyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.033276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7934827
• LogD (pH = 7.4): -2.8318338
• Log P: 0.6386726
• Molar Refractivity: 72.3683 cm^3
• Polarizability: 29.14947 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.57
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2