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

• ChemBase ID: 751473
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)c(c(ccc1)C)F
• Canonical SMILES: OC(=O)C(c1cccc(c1F)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-15-5-2-7-17(18(15)21)19(20(25)26)24-10-4-9-23(11-12-24)14-16-6-3-8-22-13-16/h2-3,5-8,13,19H,4,9-12,14H2,1H3,(H,25,26)
• InChIKey: RILGEYRBEMBVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2794085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.110990874
• LogD (pH = 7.4): -0.0654525
• Log P: -0.059548125
• Molar Refractivity: 99.0594 cm^3
• Polarizability: 38.007244 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -4.45
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5