(3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 388565
• Molecular Formular: C16H21FN2O3
• Molecular Mass: 308.3479432
• Monoisotopic Mass: 308.15362076
• SMILES: N1(C[C@@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O)C(C)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c1-10(2)19-8-11(7-12(9-19)16(21)22)15(20)18-14-5-3-13(17)4-6-14/h3-6,10-12H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t11-,12-/m0/s1
• InChIKey: UUJLCWDFOBWCCH-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-(propan-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-[(4-fluorophenyl)carbamoyl]-1-isopropylpiperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-{[(4-fluorophenyl)amino]carbonyl}-1-isopropyl-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2603436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5844215
• LogD (pH = 7.4): -0.5839434
• Log P: -0.5830293
• Molar Refractivity: 81.963 cm^3
• Polarizability: 30.962587 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.92
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4