3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea

• ChemBase ID: 71212
• Molecular Formular: C18H29N3O2
• Molecular Mass: 319.44176
• Monoisotopic Mass: 319.22597718
• SMILES: N(C(=O)NC12CC3CC(C1)CC(C2)C3)C1CCN(CC1)C(=O)C
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
• InChIKey: HUDQLWBKJOMXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea
• IUPAC Traditional name: 3-(1-acetylpiperidin-4-yl)-1-(adamantan-1-yl)urea
• Synonyms: 1-[(1-Acetylpiperidin-4-yl)-3-adamantan-1-yl]urea

Database IDs

• PubChem SID: 162103590
• PubChem CID: 12000797

CALCULATED PROPERTIES

• Acid pKa: 15.076107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.42862153
• LogD (pH = 7.4): 0.4286251
• Log P: 0.42862514
• Molar Refractivity: 88.2751 cm^3
• Polarizability: 34.532932 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false