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

• ChemBase编号: 616686
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-adamantyl)-1-piperazinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1658398
• LogD (pH = 7.4): 0.7837529
• Log P: 3.289634
• 摩尔折射率: 106.2708 cm^3
• 极化性: 41.244957 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.49
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4