2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 346600
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)C(c2ccc(cc2)F)O)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H25FN4O2/c1-24-10-3-11-25(13-12-24)19-16(4-2-9-22-19)14-23-20(27)18(26)15-5-7-17(21)8-6-15/h2,4-9,18,26H,3,10-14H2,1H3,(H,23,27)
• InChIKey: GHNPMNPXOHMLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(4-fluorophenyl)-2-hydroxy-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3461992
• LogD (pH = 7.4): 0.5059755
• Log P: 1.5716524
• Molar Refractivity: 103.7524 cm^3
• Polarizability: 39.02402 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -3.09
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5