N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase ID: 328598
• Molecular Formular: C22H28FN3O2
• Molecular Mass: 385.4750232
• Monoisotopic Mass: 385.21655537
• SMILES: C(=O)(c1n(ccc1)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(C(=O)C(=O)c1cccn1C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H28FN3O2/c1-24-12-5-8-20(24)21(27)22(28)25(2)16-17-9-13-26(14-10-17)15-11-18-6-3-4-7-19(18)23/h3-8,12,17H,9-11,13-16H2,1-2H3
• InChIKey: JNXCSNICJTYPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• Synonyms: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6832728
• LogD (pH = 7.4): 2.422447
• Log P: 2.9977014
• Molar Refractivity: 109.2574 cm^3
• Polarizability: 41.29076 Å^3
• Polar Surface Area: 45.55 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: 2.09
• LOG S: -3.79
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 7