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

• ChemBase ID: 670458
• Molecular Formular: C17H24FNO2
• Molecular Mass: 293.3763632
• Monoisotopic Mass: 293.17910723
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C17H24FNO2/c1-3-7-17(13-20)8-4-9-19(12-17)11-14-5-6-15(18)16(10-14)21-2/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3
• InChIKey: LKYWOONJYYZLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(4-fluoro-3-methoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: [3-allyl-1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22518234
• LogD (pH = 7.4): 1.9978037
• Log P: 2.7973912
• Molar Refractivity: 83.3128 cm^3
• Polarizability: 32.084 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -2.63
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6