1-(adamantan-1-yl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 626822
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C12(N3CCN(C(=O)c4[nH]ccc4)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O/c23-18(17-2-1-3-20-17)21-4-6-22(7-5-21)19-11-14-8-15(12-19)10-16(9-14)13-19/h1-3,14-16,20H,4-13H2
• InChIKey: ISKJCEBMYKDEAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.757148
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86669147
• LogD (pH = 7.4): 0.8145672
• Log P: 2.2096496
• Molar Refractivity: 91.233 cm^3
• Polarizability: 35.26553 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -2.68