3-(4-aminopiperidin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one

• ChemBase ID: 37149
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: C1(=O)Nc2c(CCC1N1CCC(CC1)N)cccc2
• Canonical SMILES: NC1CCN(CC1)C1CCc2c(NC1=O)cccc2
• InChI: InChI=1S/C15H21N3O/c16-12-7-9-18(10-8-12)14-6-5-11-3-1-2-4-13(11)17-15(14)19/h1-4,12,14H,5-10,16H2,(H,17,19)
• InChIKey: KYJCXQATHSBDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
• Synonyms: 3-(4-Aminopiperidin-1-yl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

Database IDs

• MDL Number: MFCD12028105
• PubChem SID: 161000456
• PubChem CID: 25220470

CALCULATED PROPERTIES

• Acid pKa: 13.114085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.279255
• LogD (pH = 7.4): -1.7820766
• Log P: 1.0100459
• Molar Refractivity: 77.3877 cm^3
• Polarizability: 29.695694 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false