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

• ChemBase ID: 525118
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC
• Canonical SMILES: CCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c1-2-18-8-10(7-11(9-18)15(20)21)14(19)17-13-5-3-12(16)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,17,19)(H,20,21)/t10-,11+/m1/s1
• InChIKey: VWPGTEJJBXSUOI-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1968389
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0005589
• LogD (pH = 7.4): -1.0016608
• Log P: -0.99941576
• Molar Refractivity: 77.5442 cm^3
• Polarizability: 29.133337 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.37
• LOG S: -2.52
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4