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

• ChemBase ID: 445122
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: N1(C2CCN(CC2)C/C=C/c2ccc(F)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O/c20-17-5-3-16(4-6-17)2-1-11-21-12-7-18(8-13-21)22-14-9-19(23)10-15-22/h1-6,18-19,23H,7-15H2/b2-1+
• InChIKey: OXKVCLGMARFJIF-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4969692
• LogD (pH = 7.4): -0.39438242
• Log P: 2.012126
• Molar Refractivity: 94.3111 cm^3
• Polarizability: 35.964325 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -2.42
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4