2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 763283
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCCN(CC1)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H22FN3O2/c1-14-7-8-16(19(24)25)18(21-14)23-10-4-9-22(11-12-23)13-15-5-2-3-6-17(15)20/h2-3,5-8H,4,9-13H2,1H3,(H,24,25)
• InChIKey: VWZRTFVTEGPBHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Log P: 0.28539857
• Molar Refractivity: 96.2354 cm^3
• Polarizability: 35.7707 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.471147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24687786
• LogD (pH = 7.4): 0.2558617

供应商提供(Chembridge)

• Log P: 2.4
• LOG S: -3.75
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1