2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 784570
• Molecular Formular: C21H25FN2O3
• Molecular Mass: 372.4332032
• Monoisotopic Mass: 372.18492089
• SMILES: c1(C(N2CCN(c3c(C)cccc3)CCC2)C(=O)O)cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)C(N1CCCN(CC1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H25FN2O3/c1-15-5-2-3-6-19(15)23-9-4-10-24(12-11-23)20(21(26)27)16-7-8-18(22)17(13-16)14-25/h2-3,5-8,13,20,25H,4,9-12,14H2,1H3,(H,26,27)
• InChIKey: SKKKJFCTLOIBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: [4-fluoro-3-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: [4-fluoro-3-(hydroxymethyl)phenyl][4-(2-methylphenyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7254299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5663224
• LogD (pH = 7.4): 0.5534071
• Log P: 0.56630427
• Molar Refractivity: 103.9181 cm^3
• Polarizability: 39.144077 Å^3
• Polar Surface Area: 64.01 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: 2.87
• LOG S: -6.44
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5