1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 596027
• Molecular Formular: C27H29FN2O3
• Molecular Mass: 448.5291632
• Monoisotopic Mass: 448.21622102
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c1-2-33-25-11-5-8-22(26(25)31)18-30-14-12-19(13-15-30)27(32)29-24-10-4-7-21(17-24)20-6-3-9-23(28)16-20/h3-11,16-17,19,31H,2,12-15,18H2,1H3,(H,29,32)
• InChIKey: SAKLAERAIFIIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-ethoxy-2-hydroxybenzyl)-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.577141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9357636
• LogD (pH = 7.4): 3.5389051
• Log P: 4.525264
• Molar Refractivity: 129.8052 cm^3
• Polarizability: 50.367916 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.75
• LOG S: -6.0
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5