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

• ChemBase ID: 498634
• Molecular Formular: C17H23FN2O3
• Molecular Mass: 322.3745232
• Monoisotopic Mass: 322.16927083
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-11(2)8-20-9-12(7-13(10-20)17(22)23)16(21)19-15-5-3-14(18)4-6-15/h3-6,11-13H,7-10H2,1-2H3,(H,19,21)(H,22,23)/t12-,13+/m1/s1
• InChIKey: QVPWCQWUFAXBCX-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3270135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11398311
• LogD (pH = 7.4): -0.11228534
• Log P: -0.11191471
• Molar Refractivity: 86.5398 cm^3
• Polarizability: 32.793495 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: 2.25
• LOG S: -3.47
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5