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

• ChemBase ID: 668622
• Molecular Formular: C23H33FN4O
• Molecular Mass: 400.5327232
• Monoisotopic Mass: 400.26383992
• SMILES: n1(c(ncc1)CC)CCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H33FN4O/c1-3-22-25-12-17-28(22)16-11-23(29)26(2)18-19-8-13-27(14-9-19)15-10-20-6-4-5-7-21(20)24/h4-7,12,17,19H,3,8-11,13-16,18H2,1-2H3
• InChIKey: NXTJQSXCKSYAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0058494
• LogD (pH = 7.4): 1.533866
• Log P: 2.900701
• Molar Refractivity: 115.2298 cm^3
• Polarizability: 44.02181 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 8