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

• ChemBase编号: 855969
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(cn(c(c1)C#N)C)CN1CCC(C(N(C)C)C)CC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCC(CC1)C(N(C)C)C
• InChI: InChI=1S/C16H26N4/c1-13(18(2)3)15-5-7-20(8-6-15)12-14-9-16(10-17)19(4)11-14/h9,11,13,15H,5-8,12H2,1-4H3
• InChIKey: JSDWFFHFGBKDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({4-[1-(dimethylamino)ethyl]piperidin-1-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-({4-[1-(dimethylamino)ethyl]-1-piperidinyl}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): -4.4917717
• LogD (pH = 7.4): -2.0521939
• Log P: 1.8982819
• 摩尔折射率: 84.5432 cm^3
• 极化性: 32.38095 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: 1.26
• LOG S: -1.53
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4