(2R,4S)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 445245
• Molecular Formular: C16H16ClN3O4
• Molecular Mass: 349.76894
• Monoisotopic Mass: 349.08293369
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2Cl)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C16H16ClN3O4/c17-13-3-2-10(20-6-1-5-18-20)8-12(13)15(22)19-7-4-11(21)9-14(19)16(23)24/h1-3,5-6,8,11,14,21H,4,7,9H2,(H,23,24)/t11-,14+/m0/s1
• InChIKey: PZQAMUKUMSOSOZ-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3917294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1385739
• LogD (pH = 7.4): -2.4390128
• Log P: 0.7966205
• Molar Refractivity: 87.6505 cm^3
• Polarizability: 33.667686 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.56
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3