1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxylic acid

• ChemBase ID: 793538
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c21-18-7-5-16(6-8-18)3-1-11-22-13-9-19(10-14-22)23-12-2-4-17(15-23)20(24)25/h1,3,5-8,17,19H,2,4,9-15H2,(H,24,25)/b3-1+
• InChIKey: LSPBGQNQAVYXKE-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidine-3-carboxylic acid
• Synonyms: 1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,4'-bipiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7080097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9187307
• LogD (pH = 7.4): 0.1319616
• Log P: 0.17906035
• Molar Refractivity: 98.8147 cm^3
• Polarizability: 37.699448 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -6.45
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5