N-(adamantan-1-ylmethyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase ID: 113682
• Molecular Formular: C18H31N3O2
• Molecular Mass: 321.45764
• Monoisotopic Mass: 321.24162725
• SMILES: C(=O)(N1CCN(CC1)CCO)NCC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCCN1CCN(CC1)C(=O)NCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H31N3O2/c22-6-5-20-1-3-21(4-2-20)17(23)19-13-18-10-14-7-15(11-18)9-16(8-14)12-18/h14-16,22H,1-13H2,(H,19,23)
• InChIKey: HESIBOXWRMFSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-ylmethyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(adamantan-1-ylmethyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
• Synonyms: N-(1-Adamantylmethyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide

Database IDs

• PubChem SID: 162106951
• PubChem CID: 2770976

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.47174636
• LogD (pH = 7.4): 0.7832463
• Log P: 0.8901015
• Molar Refractivity: 90.3596 cm^3
• Polarizability: 35.46202 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.275744
• H Acceptors: 3

PROPERTIES

Physical Property

• Partition Coefficient: 0.845

Product Information

• Purity: 95+%