2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 851199
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H23FN4O/c21-16-5-1-3-14(11-16)13-24-7-9-25(10-8-24)20-17(19(22)26)12-15-4-2-6-18(15)23-20/h1,3,5,11-12H,2,4,6-10,13H2,(H2,22,26)
• InChIKey: MOQCYZCOPYPLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[4-(3-fluorobenzyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3643067
• LogD (pH = 7.4): 2.772306
• Log P: 2.904611
• Molar Refractivity: 101.0581 cm^3
• Polarizability: 37.304962 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -3.94
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4