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

• ChemBase ID: 498461
• Molecular Formular: C23H28ClFN2O
• Molecular Mass: 402.9326232
• Monoisotopic Mass: 402.18741943
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H28ClFN2O/c1-26(23(28)16-20-3-2-4-21(24)15-20)17-19-10-13-27(14-11-19)12-9-18-5-7-22(25)8-6-18/h2-8,15,19H,9-14,16-17H2,1H3
• InChIKey: AQNJOSBAVSEKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3262075
• LogD (pH = 7.4): 2.9443116
• Log P: 4.4986916
• Molar Refractivity: 113.6391 cm^3
• Polarizability: 43.618317 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.43
• LOG S: -5.16
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7