(3S,5R)-1-(2,2-dimethylpropyl)-5-[(4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 727148
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC(C)(C)C
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)CC(C)(C)C)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-18(2,3)11-21-9-12(8-13(10-21)17(23)24)16(22)20-15-6-4-14(19)5-7-15/h4-7,12-13H,8-11H2,1-3H3,(H,20,22)(H,23,24)/t12-,13+/m1/s1
• InChIKey: FJNXXEPNNGMPLV-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3834677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2637658
• LogD (pH = 7.4): 0.26553997
• Log P: 0.26605818
• Molar Refractivity: 90.9379 cm^3
• Polarizability: 34.625835 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: 2.6
• LOG S: -3.87
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5