2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid

• ChemBase ID: 430158
• Molecular Formular: C16H22F2N2O2
• Molecular Mass: 312.3548864
• Monoisotopic Mass: 312.16493439
• SMILES: c1(C(N2CCN(CCC2)CCC)C(=O)O)c(ccc(c1)F)F
• Canonical SMILES: CCCN1CCCN(CC1)C(c1cc(F)ccc1F)C(=O)O
• InChI: InChI=1S/C16H22F2N2O2/c1-2-6-19-7-3-8-20(10-9-19)15(16(21)22)13-11-12(17)4-5-14(13)18/h4-5,11,15H,2-3,6-10H2,1H3,(H,21,22)
• InChIKey: XBFYFENCKAMAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-2-(4-propyl-1,4-diazepan-1-yl)acetic acid
• IUPAC Traditional name: (2,5-difluorophenyl)(4-propyl-1,4-diazepan-1-yl)acetic acid
• Synonyms: (2,5-difluorophenyl)(4-propyl-1,4-diazepan-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.234097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10718133
• LogD (pH = 7.4): -0.05987818
• Log P: -0.057026524
• Molar Refractivity: 81.0515 cm^3
• Polarizability: 30.956343 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -6.05
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5