(2R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 425843
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: N1(C(=O)c2cc3scnc3cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C14H14N2O4S/c17-9-3-4-16(11(6-9)14(19)20)13(18)8-1-2-10-12(5-8)21-7-15-10/h1-2,5,7,9,11,17H,3-4,6H2,(H,19,20)/t9-,11+/m0/s1
• InChIKey: DLZUWIAPLYOGJF-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8593333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2359458
• LogD (pH = 7.4): -2.8198972
• Log P: 0.3357868
• Molar Refractivity: 75.5547 cm^3
• Polarizability: 29.98238 Å^3
• Polar Surface Area: 90.73 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: -0.15
• LOG S: -2.62
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2