4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 315339
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(cn(c(c1)C#N)C)CN1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O/c1-22-14-17(11-19(22)13-21)15-23-10-3-2-6-18(23)9-8-16-5-4-7-20(24)12-16/h4-5,7,11-12,14,18,24H,2-3,6,8-10,15H2,1H3
• InChIKey: QIFRQQUWCQXCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.151576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78165233
• LogD (pH = 7.4): 2.2877316
• Log P: 3.7487195
• 摩尔折射率: 97.617 cm^3
• 极化性: 37.2903 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: 3.08
• LOG S: -2.87
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 5