1-ethyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 777260
• 分子式: C22H28N4
• 平均质量: 348.48452
• 单一同位素质量: 348.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4/c1-2-25-17-18(13-22(25)15-23)16-24-9-11-26(12-10-24)21-8-7-19-5-3-4-6-20(19)14-21/h3-6,13,17,21H,2,7-12,14,16H2,1H3
• InChIKey: STNOEUVKNLHHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]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): 0.65298444
• LogD (pH = 7.4): 2.3200893
• Log P: 3.7555861
• 摩尔折射率: 107.6024 cm^3
• 极化性: 41.10837 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: 2.57
• LOG S: -3.19
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4