(2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid

• ChemBase ID: 574522
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H21N3O4/c1-24-14-4-2-12(3-5-14)20-9-7-18-16(20)11-19-8-6-13(21)10-15(19)17(22)23/h2-5,7,9,13,15,21H,6,8,10-11H2,1H3,(H,22,23)/t13-,15+/m0/s1
• InChIKey: XYWQSUCIXFRBEZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9023924
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0940187
• LogD (pH = 7.4): -2.2020197
• Log P: -1.0830803
• Molar Refractivity: 97.8935 cm^3
• Polarizability: 34.761322 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.27
• LOG S: -3.46
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 5