(2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)benzoyl]piperidine-2-carboxylic acid

• ChemBase ID: 528922
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C20H21NO5/c1-26-18-8-3-2-7-16(18)13-5-4-6-14(11-13)19(23)21-10-9-15(22)12-17(21)20(24)25/h2-8,11,15,17,22H,9-10,12H2,1H3,(H,24,25)/t15-,17+/m0/s1
• InChIKey: MUZQSUVOMYRBDS-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)benzoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[3-(2-methoxyphenyl)benzoyl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-[(2'-methoxybiphenyl-3-yl)carbonyl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.559649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16547696
• LogD (pH = 7.4): -1.5879098
• Log P: 1.7687916
• Molar Refractivity: 96.0834 cm^3
• Polarizability: 38.075096 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.6
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4