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

• ChemBase ID: 590933
• Molecular Formular: C23H28FNO2
• Molecular Mass: 369.4723232
• Monoisotopic Mass: 369.21040736
• SMILES: C1(CN(C/C=C/c2c(OC)cccc2)CCC1)(Cc1ccc(F)cc1)CO
• Canonical SMILES: OCC1(CCCN(C1)C/C=C/c1ccccc1OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H28FNO2/c1-27-22-8-3-2-6-20(22)7-4-14-25-15-5-13-23(17-25,18-26)16-19-9-11-21(24)12-10-19/h2-4,6-12,26H,5,13-18H2,1H3/b7-4+
• InChIKey: OSFGCDNLFYLLJG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methanol
• Synonyms: {3-(4-fluorobenzyl)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.28
• LOG S: -4.0

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.060436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7070751
• LogD (pH = 7.4): 3.4800694
• Log P: 4.4005303
• Molar Refractivity: 109.0813 cm^3
• Polarizability: 41.680668 Å^3
• Polar Surface Area: 32.7 Å^2