(2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid

• ChemBase ID: 539504
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C17H18N2O5/c1-24-15-9-12(11-4-2-3-5-13(11)18-15)16(21)19-7-6-10(20)8-14(19)17(22)23/h2-5,9-10,14,20H,6-8H2,1H3,(H,22,23)/t10-,14+/m0/s1
• InChIKey: NXGKCQNUMAXSBS-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-(2-methoxyquinoline-4-carbonyl)piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-[(2-methoxyquinolin-4-yl)carbonyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.527475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0930121
• LogD (pH = 7.4): -2.4937816
• Log P: 0.8736783
• Molar Refractivity: 85.182 cm^3
• Polarizability: 33.780685 Å^3
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.69
• LOG S: -2.2
• Polar Surface Area: 99.96 Å^2
• Rotatable Bonds: 3