(2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid

• ChemBase ID: 405322
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-2-3-5-15(12)17-19-9-13(10-20-17)11-21-7-6-14(22)8-16(21)18(23)24/h2-5,9-10,14,16,22H,6-8,11H2,1H3,(H,23,24)/t14-,16+/m0/s1
• InChIKey: UJTKREMLEPCUPK-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1524876
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0534624
• LogD (pH = 7.4): -1.0788794
• Log P: -1.0532644
• Molar Refractivity: 101.2715 cm^3
• Polarizability: 35.393585 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.2
• LOG S: -3.48
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4