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

• ChemBase编号: 729086
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H28N4/c1-4-20-13-15(11-17(20)12-18)14-21-9-6-5-7-16(21)8-10-19(2)3/h11,13,16H,4-10,14H2,1-3H3
• InChIKey: FWNSVLAFYCVQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({2-[2-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-({2-[2-(dimethylamino)ethyl]-1-piperidinyl}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): -2.7518682
• LogD (pH = 7.4): -0.19890313
• Log P: 2.3398454
• 摩尔折射率: 89.3006 cm^3
• 极化性: 34.225834 Å^3
• 极化表面积: 35.2 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: 1.93
• LOG S: -2.21
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 6