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

• ChemBase编号: 823290
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H27N5/c1-3-22-14-17(12-19(22)13-20)15-24-9-5-4-6-18(24)7-10-23-11-8-21-16(23)2/h8,11-12,14,18H,3-7,9-10,15H2,1-2H3
• InChIKey: FUCDKQAOZHFYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}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): -1.4933859
• LogD (pH = 7.4): 0.7967901
• Log P: 2.3511927
• 摩尔折射率: 97.6627 cm^3
• 极化性: 37.09367 Å^3
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.32
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 6