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

• ChemBase ID: 628496
• Molecular Formular: C22H21FN2O4
• Molecular Mass: 396.4115432
• Monoisotopic Mass: 396.14853538
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1oc2c(c1)cccc2
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(Cc2cc3c(o2)cccc3)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H21FN2O4/c23-17-5-7-18(8-6-17)24-21(26)15-9-16(22(27)28)12-25(11-15)13-19-10-14-3-1-2-4-20(14)29-19/h1-8,10,15-16H,9,11-13H2,(H,24,26)(H,27,28)/t15-,16-/m0/s1
• InChIKey: QUBKVKLVPOZJFK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6354082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44481432
• LogD (pH = 7.4): 0.4445026
• Log P: 0.44800794
• Molar Refractivity: 106.1268 cm^3
• Polarizability: 41.199997 Å^3
• Polar Surface Area: 82.78 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: 2.83
• LOG S: -4.51
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5