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

• ChemBase编号: 831974
• 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)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C17H28N4/c1-5-21-13-15(10-17(21)11-18)12-20-8-6-16(7-9-20)14(2)19(3)4/h10,13-14,16H,5-9,12H2,1-4H3
• InChIKey: SLHFENXHGTWTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-({4-[1-(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): -4.092922
• LogD (pH = 7.4): -1.6438462
• Log P: 2.25509
• 摩尔折射率: 89.2918 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.09
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5