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

• ChemBase ID: 430984
• Molecular Formular: C19H29FN2O2
• Molecular Mass: 336.4441632
• Monoisotopic Mass: 336.2213064
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C19H29FN2O2/c1-3-22(19(23)15-24-2)14-17-7-5-10-21(13-17)11-9-16-6-4-8-18(20)12-16/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: PCLOQGNIHADJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836773
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6898396
• LogD (pH = 7.4): 1.0347667
• Log P: 2.2845502
• Molar Refractivity: 95.2156 cm^3
• Polarizability: 36.545616 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: 2.67
• LOG S: -1.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6