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

• ChemBase ID: 568972
• Molecular Formular: C17H21FN2O3
• Molecular Mass: 320.3586432
• Monoisotopic Mass: 320.15362076
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC1CC1
• Canonical SMILES: O=C([C@@H]1CN(CC2CC2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O3/c18-14-3-5-15(6-4-14)19-16(21)12-7-13(17(22)23)10-20(9-12)8-11-1-2-11/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,22,23)/t12-,13-/m0/s1
• InChIKey: WRFWZZYFBFFEKH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2225358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5771792
• LogD (pH = 7.4): -0.576286
• Log P: -0.5757247
• Molar Refractivity: 84.7376 cm^3
• Polarizability: 32.07882 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.02
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5