(2R,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 773250
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)c2cc(n3nc(cc3C)C)ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-8-12(2)21(19-11)14-5-3-4-13(9-14)17(23)20-7-6-15(22)10-16(20)18(24)25/h3-5,8-9,15-16,22H,6-7,10H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: AYWJVJVWYWYZLV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5204716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4193182
• LogD (pH = 7.4): -2.7137694
• Log P: 0.25063697
• Molar Refractivity: 92.5869 cm^3
• Polarizability: 35.248722 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: 0.7
• LOG S: -2.3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3