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

• ChemBase编号: 657591
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: C12(N3CCN(Cc4cn(c(c4)C#N)C)CC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H30N4/c1-23-14-19(9-20(23)13-22)15-24-2-4-25(5-3-24)21-10-16-6-17(11-21)8-18(7-16)12-21/h9,14,16-18H,2-8,10-12,15H2,1H3
• InChIKey: VDEDTXYJQBLVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[4-(adamantan-1-yl)piperazin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[4-(1-adamantyl)-1-piperazinyl]methyl}-1-methyl-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): -0.5228179
• LogD (pH = 7.4): 0.4257156
• Log P: 2.932826
• 摩尔折射率: 101.5222 cm^3
• 极化性: 39.400574 Å^3
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.93
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3