(3S,5S)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-(3,3,3-trifluoropropyl)piperidine-3-carboxylic acid

• ChemBase ID: 539070
• Molecular Formular: C16H20F3N3O3
• Molecular Mass: 359.3435096
• Monoisotopic Mass: 359.14567618
• SMILES: [C@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCC(F)(F)F
• Canonical SMILES: O=C([C@@H]1CN(CCC(F)(F)F)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)3-6-22-9-12(7-13(10-22)15(24)25)14(23)21-8-11-1-4-20-5-2-11/h1-2,4-5,12-13H,3,6-10H2,(H,21,23)(H,24,25)/t12-,13-/m0/s1
• InChIKey: KFUGIIHJFBFDHP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4223924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.293069
• LogD (pH = 7.4): -2.2010994
• Log P: -2.1943967
• Molar Refractivity: 83.3784 cm^3
• Polarizability: 31.626707 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -0.86
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7