1-(adamantan-1-yl)-4-(2-methoxypyridine-3-carbonyl)piperazine

• ChemBase ID: 666509
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C12(N3CCN(C(=O)c4c(nccc4)OC)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ncccc1C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c1-26-19-18(3-2-4-22-19)20(25)23-5-7-24(8-6-23)21-12-15-9-16(13-21)11-17(10-15)14-21/h2-4,15-17H,5-14H2,1H3
• InChIKey: DGFZHGWCUXWKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(2-methoxypyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(2-methoxypyridine-3-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-[(2-methoxy-3-pyridinyl)carbonyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -4.37

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5036728
• LogD (pH = 7.4): 1.2337968
• Log P: 2.428878
• Molar Refractivity: 101.2165 cm^3
• Polarizability: 39.18134 Å^3
• Polar Surface Area: 45.67 Å^2