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

• ChemBase ID: 700719
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cnccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2cccnc2)C[C@H](C1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O3/c20-16-3-5-17(6-4-16)22-18(24)14-8-15(19(25)26)12-23(11-14)10-13-2-1-7-21-9-13/h1-7,9,14-15H,8,10-12H2,(H,22,24)(H,25,26)/t14-,15-/m0/s1
• InChIKey: FYSBWXGDPRWVNF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2423975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8497125
• LogD (pH = 7.4): -0.8643635
• Log P: -0.8487757
• Molar Refractivity: 95.2513 cm^3
• Polarizability: 35.961994 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -1.27
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5