N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3-methoxyphenyl)-N-methylacetamide

• ChemBase ID: 653883
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)17-20-6-5-8-22(16-20)29-2)18-19-10-13-27(14-11-19)15-12-21-7-3-4-9-23(21)25/h3-9,16,19H,10-15,17-18H2,1-2H3
• InChIKey: RQOYUZICJJCCGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3-methoxyphenyl)-N-methylacetamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(3-methoxyphenyl)-N-methylacetamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-2-(3-methoxyphenyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82438
• LogD (pH = 7.4): 2.5670803
• Log P: 3.7369754
• Molar Refractivity: 115.2975 cm^3
• Polarizability: 44.274128 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -4.03
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7