4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

• ChemBase ID: 12341
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C1N(CCN(CC1)Cc1ccccc1)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O3/c19-15(7-8-16(20)21)18-10-4-9-17(11-12-18)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,20,21)
• InChIKey: HRFXOPMABCMNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
• Synonyms: 4-(4-Benzyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 396105-43-4
• MDL Number: MFCD00800863
• PubChem SID: 160975648
• PubChem CID: 2761126

CALCULATED PROPERTIES

• Acid pKa: 4.1942854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8491685
• LogD (pH = 7.4): -1.8939892
• Log P: -1.8391591
• Molar Refractivity: 80.6807 cm^3
• Polarizability: 31.263767 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false