2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 545511
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)CN(Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H27FN4O/c1-23(14-17-6-2-3-8-19(17)21)15-20(26)25-11-5-4-7-18(25)9-12-24-13-10-22-16-24/h2-3,6,8,10,13,16,18H,4-5,7,9,11-12,14-15H2,1H3
• InChIKey: ZOTXKBKIKQFDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-{[(2-fluorophenyl)methyl](methyl)amino}-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: (2-fluorobenzyl)(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6551334
• LogD (pH = 7.4): 1.9507663
• Log P: 2.0527573
• Molar Refractivity: 101.1354 cm^3
• Polarizability: 38.65194 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: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -4.1
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7