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

• ChemBase ID: 789688
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(C(N2CCN(c3cc(ncc3)C)CCC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(c1cccc(c1F)C)C(=O)O
• InChI: InChI=1S/C20H24FN3O2/c1-14-5-3-6-17(18(14)21)19(20(25)26)24-10-4-9-23(11-12-24)16-7-8-22-15(2)13-16/h3,5-8,13,19H,4,9-12H2,1-2H3,(H,25,26)
• InChIKey: UYAXTYVBPFIEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.369256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.135903
• LogD (pH = 7.4): -0.059620604
• Log P: 0.8410215
• Molar Refractivity: 99.5368 cm^3
• Polarizability: 37.55178 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -6.88
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4