1-[(3-fluorophenyl)methyl]-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one

• ChemBase ID: 521006
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: N1(C(=O)CN(C(=O)CCn2nc(cc2)C)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C18H21FN4O2/c1-14-5-7-23(20-14)8-6-17(24)22-10-9-21(18(25)13-22)12-15-3-2-4-16(19)11-15/h2-5,7,11H,6,8-10,12-13H2,1H3
• InChIKey: ADNDQBCUEADKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-2-one
• Synonyms: 1-(3-fluorobenzyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41691
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7008497
• LogD (pH = 7.4): 0.701911
• Log P: 0.70192456
• Molar Refractivity: 102.5127 cm^3
• Polarizability: 34.61962 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -2.73
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5