4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 560421
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C21H27N3O/c1-16-18(13-20(14-22)23(16)2)15-24-12-4-3-5-19(24)9-6-17-7-10-21(25)11-8-17/h7-8,10-11,13,19,25H,3-6,9,12,15H2,1-2H3
• InChIKey: DNFMYGYBQHLXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-({2-[2-(4-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.360028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8902766
• LogD (pH = 7.4): 2.2237203
• Log P: 3.976427
• 摩尔折射率: 102.7667 cm^3
• 极化性: 39.054787 Å^3
• 极化表面积: 52.19 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: 1
• Log P: 3.54
• LOG S: -3.36
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5