1-(adamantan-1-yl)-4-(1H-pyrrole-3-carbonyl)piperazine

• ChemBase ID: 840630
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: C12(N3CCN(C(=O)c4c[nH]cc4)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1cc[nH]c1)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N3O/c23-18(17-1-2-20-13-17)21-3-5-22(6-4-21)19-10-14-7-15(11-19)9-16(8-14)12-19/h1-2,13-16,20H,3-12H2
• InChIKey: YSDCUZBIHXUJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4-(1H-pyrrole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(adamantan-1-yl)-4-(1H-pyrrole-3-carbonyl)piperazine
• Synonyms: 1-(1-adamantyl)-4-(1H-pyrrol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8229653
• LogD (pH = 7.4): 0.83758557
• Log P: 2.2896483
• Molar Refractivity: 91.3555 cm^3
• Polarizability: 35.264965 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -2.99
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2