1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one

• ChemBase ID: 694768
• Molecular Formular: C24H27FN4O
• Molecular Mass: 406.4957832
• Monoisotopic Mass: 406.21688972
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1C(=O)CCCC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCN1CCCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C24H27FN4O/c1-18-6-4-9-22(14-18)29-17-20(24(27-29)19-7-5-8-21(25)15-19)16-26-11-13-28-12-3-2-10-23(28)30/h4-9,14-15,17,26H,2-3,10-13,16H2,1H3
• InChIKey: DWZRZSDZUKCHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• Synonyms: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2484055
• LogD (pH = 7.4): 2.8005195
• Log P: 4.2237225
• Molar Refractivity: 117.4761 cm^3
• Polarizability: 46.520706 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -4.9
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7