(3S,5R)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 417116
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-24-10-13(8-21-24)9-23-11-14(7-15(12-23)19(26)27)18(25)22-17-5-3-16(20)4-6-17/h3-6,8,10,14-15H,2,7,9,11-12H2,1H3,(H,22,25)(H,26,27)/t14-,15+/m1/s1
• InChIKey: ZEWYWATULPMYJL-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9479697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8459538
• LogD (pH = 7.4): -0.870167
• Log P: -0.8459833
• Molar Refractivity: 111.0602 cm^3
• Polarizability: 37.29926 Å^3
• Polar Surface Area: 87.46 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: -2.66
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 6