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

• ChemBase ID: 123503
• Molecular Formular: C15H23Cl2N3O
• Molecular Mass: 332.26862
• Monoisotopic Mass: 331.12181773
• SMILES: C1(=O)Nc2c(CCC1N1CCC(CC1)N)cccc2.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)C1CCc2c(NC1=O)cccc2.Cl.Cl
• InChI: InChI=1S/C15H21N3O.2ClH/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);2*1H
• InChIKey: DPXJVIPXKZDYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-2-one dihydrochloride
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one dihydrochloride
• Synonyms: 3-(4-aminopiperidin-1-yl)-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one dihydrochloride

Database IDs

• PubChem SID: 162217856
• PubChem CID: 51051886

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

Product Information

• Salt Data: 2 HCl