4-(4-fluorophenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 546019
• Molecular Formular: C18H23FN2O4
• Molecular Mass: 350.3846232
• Monoisotopic Mass: 350.16418545
• SMILES: C1(C(=O)O)(CCN(C(=O)[C@H]2NCCCC2)CC1)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OC1(CCN(CC1)C(=O)[C@@H]1CCCCN1)C(=O)O
• InChI: InChI=1S/C18H23FN2O4/c19-13-4-6-14(7-5-13)25-18(17(23)24)8-11-21(12-9-18)16(22)15-3-1-2-10-20-15/h4-7,15,20H,1-3,8-12H2,(H,23,24)/t15-/m0/s1
• InChIKey: AKMDVHDDQZKLOQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)-1-[(2S)-piperidine-2-carbonyl]piperidine-4-carboxylic acid
• Synonyms: 4-(4-fluorophenoxy)-1-[(2S)-piperidin-2-ylcarbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4107382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9852685
• LogD (pH = 7.4): -0.9947465
• Log P: -0.9836194
• Molar Refractivity: 88.6059 cm^3
• Polarizability: 34.63821 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -3.28
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4