1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase ID: 671138
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O2/c25-20(18-19(17-1-2-17)26-13-22-18)23-3-5-24(6-4-23)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-17H,1-12H2
• InChIKey: KSUFLWYCOZJRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68222266
• LogD (pH = 7.4): 1.0751754
• Log P: 2.1608367
• Molar Refractivity: 99.2772 cm^3
• Polarizability: 38.272324 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3