{1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 663902
• Molecular Formular: C24H30F3NO3
• Molecular Mass: 437.4951096
• Monoisotopic Mass: 437.21777849
• SMILES: C(c1cc(CC2(CCN(Cc3cc(c(cc3)OC)OCC)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3NO3/c1-3-31-22-14-19(7-8-21(22)30-2)16-28-11-9-23(17-29,10-12-28)15-18-5-4-6-20(13-18)24(25,26)27/h4-8,13-14,29H,3,9-12,15-17H2,1-2H3
• InChIKey: RUABYVOPECVUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• Synonyms: {1-(3-ethoxy-4-methoxybenzyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8138644
• LogD (pH = 7.4): 3.5827894
• Log P: 4.56899
• Molar Refractivity: 115.8858 cm^3
• Polarizability: 43.842537 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -4.69
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5