2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase ID: 757342
• Molecular Formular: C16H22ClFN2O2
• Molecular Mass: 328.8094832
• Monoisotopic Mass: 328.13538385
• SMILES: c1(c(cc(cc1Cl)CN1CCC(CC(=O)NC)CC1)F)OC
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C16H22ClFN2O2/c1-19-15(21)9-11-3-5-20(6-4-11)10-12-7-13(17)16(22-2)14(18)8-12/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,21)
• InChIKey: DGXZAWNUBMSSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-methylacetamide
• Synonyms: 2-[1-(3-chloro-5-fluoro-4-methoxybenzyl)piperidin-4-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6400509
• LogD (pH = 7.4): 2.0266476
• Log P: 2.1821635
• Molar Refractivity: 85.761 cm^3
• Polarizability: 33.020863 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.24
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5