3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase ID: 703986
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)OCC)CO)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-2-30-23-11-9-19(14-20(23)17-28)16-27-13-5-6-18(15-27)10-12-24(29)26-22-8-4-3-7-21(22)25/h3-4,7-9,11,14,18,28H,2,5-6,10,12-13,15-17H2,1H3,(H,26,29)
• InChIKey: TXOKYCADAWGOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.973701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8000912
• LogD (pH = 7.4): 2.5440292
• Log P: 3.7076678
• Molar Refractivity: 118.6031 cm^3
• Polarizability: 44.955833 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -4.93
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7