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

• ChemBase ID: 673254
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27FN4O/c1-24(20(26)11-18-12-22-15-23-18)13-16-5-4-9-25(14-16)10-8-17-6-2-3-7-19(17)21/h2-3,6-7,12,15-16H,4-5,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: ZCTPIFQAEQJEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5022864
• LogD (pH = 7.4): 0.8972408
• Log P: 2.2035837
• Molar Refractivity: 101.3183 cm^3
• Polarizability: 38.579037 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -3.03
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7