(3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 372084
• Molecular Formular: C20H21FN2O4
• Molecular Mass: 372.3901432
• Monoisotopic Mass: 372.14853538
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2cccc(c2)O)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c21-16-4-6-17(7-5-16)22-19(25)14-9-15(20(26)27)12-23(11-14)10-13-2-1-3-18(24)8-13/h1-8,14-15,24H,9-12H2,(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: CGTAKJKMWADTNC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-5-[(4-fluorophenyl)carbamoyl]-1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-(3-hydroxybenzyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0761843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.06521556
• LogD (pH = 7.4): 0.044781756
• Log P: 0.06552856
• Molar Refractivity: 99.3891 cm^3
• Polarizability: 37.468365 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.64
• LOG S: -2.74
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5