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

• ChemBase ID: 340760
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: n1(c(ncc1)CC)CCC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O/c1-3-20-23-11-14-26(20)13-10-21(27)24(2)18-8-6-12-25(16-18)15-17-7-4-5-9-19(17)22/h4-5,7,9,11,14,18H,3,6,8,10,12-13,15-16H2,1-2H3
• InChIKey: NPKOLHSDQGRYHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.35420454
• LogD (pH = 7.4): 2.0706446
• Log P: 2.6088421
• Molar Refractivity: 105.436 cm^3
• Polarizability: 40.413986 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.45
• LOG S: -2.93
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6