4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid

• ChemBase ID: 462171
• Molecular Formular: C16H21FN2O4
• Molecular Mass: 324.3473432
• Monoisotopic Mass: 324.14853538
• SMILES: N1(C(=O)CCC(=O)O)CC(CN(Cc2ccc(F)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCC(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O4/c17-13-3-1-12(2-4-13)9-18-7-8-19(11-14(20)10-18)15(21)5-6-16(22)23/h1-4,14,20H,5-11H2,(H,22,23)
• InChIKey: CBIYMJHANIAOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{4-[(4-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}-4-oxobutanoic acid
• Synonyms: 4-[4-(4-fluorobenzyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0476127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2161531
• LogD (pH = 7.4): -2.655613
• Log P: -2.2335658
• Molar Refractivity: 81.9942 cm^3
• Polarizability: 31.638706 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.87
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5