N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase ID: 656270
• Molecular Formular: C24H31FN4O
• Molecular Mass: 410.5275432
• Monoisotopic Mass: 410.24818985
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H31FN4O/c1-27-13-15-29(16-14-27)22-10-8-19(9-11-22)24(30)26-21-6-4-12-28(18-21)17-20-5-2-3-7-23(20)25/h2-3,5,7-11,21H,4,6,12-18H2,1H3,(H,26,30)
• InChIKey: RANQSXNRTFHOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-(4-methylpiperazin-1-yl)benzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-(4-methyl-1-piperazinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58467597
• LogD (pH = 7.4): 2.6232092
• Log P: 3.3541098
• Molar Refractivity: 120.5711 cm^3
• Polarizability: 45.39124 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -3.86
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 5