(3S,4S)-4-(4-fluorophenyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-ol

• ChemBase ID: 821152
• Molecular Formular: C18H20FNO2
• Molecular Mass: 301.3553032
• Monoisotopic Mass: 301.14780711
• SMILES: [C@@H]1([C@@H](CN(CC1)C/C=C/c1occc1)O)c1ccc(cc1)F
• Canonical SMILES: O[C@@H]1CN(C/C=C/c2ccco2)CC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO2/c19-15-7-5-14(6-8-15)17-9-11-20(13-18(17)21)10-1-3-16-4-2-12-22-16/h1-8,12,17-18,21H,9-11,13H2/b3-1+/t17-,18+/m0/s1
• InChIKey: SFFWPTSAAWCYTQ-OHSHEKCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.754059
• LogD (pH = 7.4): 2.4776719
• Log P: 3.0017462
• Molar Refractivity: 85.5967 cm^3
• Polarizability: 32.343433 Å^3
• Polar Surface Area: 36.61 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: 3.29
• LOG S: -3.2
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 4