2-(piperidin-4-yl)-N-(propan-2-yl)azepane-1-carboxamide

• ChemBase ID: 273030
• Molecular Formular: C15H29N3O
• Molecular Mass: 267.41026
• Monoisotopic Mass: 267.23106256
• SMILES: C(=O)(N1C(C2CCNCC2)CCCCC1)NC(C)C
• Canonical SMILES: CC(NC(=O)N1CCCCCC1C1CCNCC1)C
• InChI: InChI=1S/C15H29N3O/c1-12(2)17-15(19)18-11-5-3-4-6-14(18)13-7-9-16-10-8-13/h12-14,16H,3-11H2,1-2H3,(H,17,19)
• InChIKey: FQCWXHNPRSJAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-N-(propan-2-yl)azepane-1-carboxamide
• IUPAC Traditional name: N-isopropyl-2-(piperidin-4-yl)azepane-1-carboxamide
• Synonyms: 2-(piperidin-4-yl)-N-(propan-2-yl)azepane-1-carboxamide

Database IDs

• MDL Number: MFCD19381851
• PubChem SID: 164328940
• PubChem CID: 54592719

CALCULATED PROPERTIES

• Acid pKa: 15.759369
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6815888
• LogD (pH = 7.4): -1.0132761
• Log P: 1.5396382
• Molar Refractivity: 78.3877 cm^3
• Polarizability: 30.769056 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Product Information

• Purity: 95%