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

• ChemBase ID: 505985
• Molecular Formular: C17H21FN2O5
• Molecular Mass: 352.3574432
• Monoisotopic Mass: 352.14345
• SMILES: N1(C(=O)CCOC)C[C@H](C(=O)Nc2ccc(F)cc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O5/c1-25-7-6-15(21)20-9-11(8-12(10-20)17(23)24)16(22)19-14-4-2-13(18)3-5-14/h2-5,11-12H,6-10H2,1H3,(H,19,22)(H,23,24)/t11-,12+/m1/s1
• InChIKey: AFLNQURRBODNGH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9674048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8761733
• LogD (pH = 7.4): -2.5128388
• Log P: 0.6646289
• Molar Refractivity: 88.2196 cm^3
• Polarizability: 33.296986 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.5
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6