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

• ChemBase ID: 654841
• Molecular Formular: C18H23FN2O3
• Molecular Mass: 334.3852232
• Monoisotopic Mass: 334.16927083
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN2O3/c1-12(2)7-8-21-10-13(9-14(11-21)18(23)24)17(22)20-16-5-3-15(19)4-6-16/h3-7,13-14H,8-11H2,1-2H3,(H,20,22)(H,23,24)/t13-,14+/m1/s1
• InChIKey: FARDIDRSMGCJNA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.354059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.003744934
• LogD (pH = 7.4): 0.001401488
• Log P: 0.005362838
• Molar Refractivity: 91.9138 cm^3
• Polarizability: 34.379128 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: 2.71
• LOG S: -3.95
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5