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

• ChemBase ID: 712079
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CCCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(CCCc2ccccc2)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-19-8-10-20(11-9-19)24-21(26)17-13-18(22(27)28)15-25(14-17)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,17-18H,4,7,12-15H2,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: DNMVZWCMOKUWLS-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2948878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.099672
• LogD (pH = 7.4): 1.1006547
• Log P: 1.101361
• Molar Refractivity: 106.7642 cm^3
• Polarizability: 40.433395 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.35
• LOG S: -4.86
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7