4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 616686
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: C12(N3CCN(Cc4cn(c(c4)C#N)CC)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4/c1-2-25-16-20(10-21(25)14-23)15-24-3-5-26(6-4-24)22-11-17-7-18(12-22)9-19(8-17)13-22/h10,16-19H,2-9,11-13,15H2,1H3
• InChIKey: YUEXWFBINXCWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• Synonyms: 4-{[4-(1-adamantyl)-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1658398
• LogD (pH = 7.4): 0.7837529
• Log P: 3.289634
• Molar Refractivity: 106.2708 cm^3
• Polarizability: 41.244957 Å^3
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -3.49
• Polar Surface Area: 35.2 Å^2
• Rotatable Bonds: 4