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

• ChemBase ID: 582047
• 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)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O3/c1-2-15-8-17(23-22-15)11-24-9-12(7-13(10-24)19(26)27)18(25)21-16-5-3-14(20)4-6-16/h3-6,8,12-13H,2,7,9-11H2,1H3,(H,21,25)(H,22,23)(H,26,27)/t12-,13+/m1/s1
• InChIKey: RNGAOHRHTHDXPG-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-5-{[(4-fluorophenyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0533705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.57126486
• LogD (pH = 7.4): -0.6363469
• Log P: -0.57237816
• Molar Refractivity: 100.1915 cm^3
• Polarizability: 37.300213 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.47
• LOG S: -3.19
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 6